PC-Compounds ::= { { id { id cid 6435890 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265 }, element { o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 46, 46, 47, 47, 48, 49, 49, 50, 50, 50, 51, 51, 52, 52, 53, 54, 54, 54, 56, 56, 57, 57, 57, 59, 59, 59, 60, 60, 60, 61, 61, 62, 62, 62, 63, 63, 63, 64, 65, 65, 66, 66, 67, 67, 68, 68, 68, 69, 69, 69, 70, 70, 70, 71, 72, 72, 72, 73, 73, 73, 74, 74, 74, 75, 75, 75, 76, 76, 77, 77, 77, 78, 78, 79, 79, 79, 80, 80, 81, 81, 82, 82, 82, 83, 84, 84, 84, 85, 85, 85, 86, 86, 86, 87, 87, 87, 88, 89, 90, 90, 90, 91, 92, 92, 93, 93, 94, 94, 94, 95, 95, 95, 96, 97, 97, 97, 98, 98, 99, 99, 100, 100, 100, 101, 101, 101, 102, 102, 103, 103, 103, 104, 104, 105, 105, 105, 106, 106, 107, 107, 108, 108, 108, 109, 109, 109, 110, 110, 110, 111, 111, 111, 112, 112, 113, 113, 114, 114, 115, 115, 116, 116, 117, 117, 118, 118, 118, 119, 119, 119, 120, 120, 120, 121, 121, 121, 122, 122, 122, 123, 123, 123 }, aid2 { 31, 47, 32, 51, 36, 45, 36, 50, 39, 55, 29, 153, 42, 56, 30, 155, 43, 58, 42, 59, 35, 172, 38, 178, 55, 58, 79, 92, 84, 93, 92, 102, 93, 104, 94, 106, 97, 107, 96, 118, 98, 120, 106, 115, 107, 117, 112, 122, 113, 123, 114, 258, 116, 259, 31, 33, 37, 32, 34, 40, 35, 124, 38, 125, 46, 55, 126, 52, 58, 127, 48, 128, 41, 61, 47, 66, 53, 129, 41, 44, 130, 51, 67, 131, 132, 49, 65, 49, 54, 133, 45, 134, 135, 63, 136, 48, 137, 138, 139, 70, 140, 141, 57, 60, 142, 143, 144, 53, 145, 72, 56, 146, 147, 68, 148, 64, 74, 149, 62, 69, 150, 73, 75, 151, 64, 152, 71, 77, 154, 76, 156, 157, 158, 71, 159, 78, 160, 81, 161, 80, 162, 163, 85, 86, 164, 165, 166, 167, 168, 169, 170, 171, 90, 173, 174, 175, 176, 177, 179, 180, 181, 83, 182, 183, 184, 185, 89, 186, 82, 83, 187, 88, 188, 91, 189, 89, 100, 190, 101, 87, 88, 191, 192, 193, 194, 195, 196, 197, 91, 103, 198, 105, 199, 200, 201, 202, 203, 95, 204, 99, 205, 96, 102, 206, 96, 207, 208, 209, 98, 104, 210, 99, 211, 212, 213, 214, 215, 216, 217, 218, 219, 108, 220, 221, 222, 223, 110, 224, 225, 226, 227, 109, 228, 111, 229, 230, 231, 232, 112, 233, 234, 235, 236, 237, 113, 238, 239, 114, 240, 116, 241, 115, 242, 119, 243, 117, 244, 121, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 260, 261, 262, 263, 264, 265 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 29, above 6, top 31, bottom 33, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 8, top 32, bottom 34, below 40, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 1, top 29, bottom 35, below 124, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 2, top 30, bottom 38, below 125, parity clockwise, type tetrahedral }, tetrahedral { center 33, above 29, top 46, bottom 55, below 126, parity clockwise, type tetrahedral }, tetrahedral { center 34, above 30, top 52, bottom 58, below 127, parity clockwise, type tetrahedral }, tetrahedral { center 35, above 11, top 31, bottom 48, below 128, parity clockwise, type tetrahedral }, tetrahedral { center 36, above 3, top 41, bottom 4, below 61, parity counterclockwise, type tetrahedral }, tetrahedral { center 38, above 12, top 32, bottom 53, below 129, parity clockwise, type tetrahedral }, tetrahedral { center 39, above 5, top 44, bottom 41, below 130, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 7, top 49, bottom 10, below 65, parity counterclockwise, type tetrahedral }, tetrahedral { center 43, above 9, top 54, bottom 49, below 133, parity counterclockwise, type tetrahedral }, tetrahedral { center 45, above 3, top 44, bottom 63, below 136, parity clockwise, type tetrahedral }, tetrahedral { center 50, above 4, top 57, bottom 60, below 142, parity clockwise, type tetrahedral }, tetrahedral { center 56, above 7, top 54, bottom 68, below 148, parity clockwise, type tetrahedral }, tetrahedral { center 57, above 50, top 74, bottom 64, below 149, parity counterclockwise, type tetrahedral }, tetrahedral { center 59, above 10, top 62, bottom 69, below 150, parity clockwise, type tetrahedral }, tetrahedral { center 60, above 50, top 73, bottom 75, below 151, parity any, type tetrahedral }, tetrahedral { center 62, above 59, top 77, bottom 71, below 154, parity counterclockwise, type tetrahedral }, tetrahedral { center 79, above 15, top 82, bottom 83, below 187, parity clockwise, type tetrahedral }, tetrahedral { center 82, above 79, top 100, bottom 89, below 190, parity counterclockwise, type tetrahedral }, tetrahedral { center 84, above 16, top 87, bottom 88, below 191, parity clockwise, type tetrahedral }, tetrahedral { center 87, above 84, top 103, bottom 91, below 198, parity counterclockwise, type tetrahedral }, tetrahedral { center 92, above 15, top 95, bottom 17, below 204, parity counterclockwise, type tetrahedral }, tetrahedral { center 93, above 16, top 99, bottom 18, below 205, parity counterclockwise, type tetrahedral }, tetrahedral { center 94, above 19, top 102, bottom 96, below 206, parity counterclockwise, type tetrahedral }, tetrahedral { center 96, above 21, top 95, bottom 94, below 209, parity counterclockwise, type tetrahedral }, tetrahedral { center 97, above 20, top 104, bottom 98, below 210, parity counterclockwise, type tetrahedral }, tetrahedral { center 98, above 22, top 99, bottom 97, below 211, parity counterclockwise, type tetrahedral }, tetrahedral { center 102, above 17, top 108, bottom 94, below 220, parity counterclockwise, type tetrahedral }, tetrahedral { center 104, above 18, top 110, bottom 97, below 224, parity counterclockwise, type tetrahedral }, tetrahedral { center 106, above 19, top 109, bottom 23, below 228, parity counterclockwise, type tetrahedral }, tetrahedral { center 107, above 20, top 111, bottom 24, below 229, parity counterclockwise, type tetrahedral }, tetrahedral { center 112, above 25, top 109, bottom 114, below 240, parity clockwise, type tetrahedral }, tetrahedral { center 113, above 26, top 111, bottom 116, below 241, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 27, top 115, bottom 112, below 242, parity counterclockwise, type tetrahedral }, tetrahedral { center 115, above 23, top 119, bottom 114, below 243, parity counterclockwise, type tetrahedral }, tetrahedral { center 116, above 28, top 117, bottom 113, below 244, parity counterclockwise, type tetrahedral }, tetrahedral { center 117, above 24, top 121, bottom 116, below 245, parity counterclockwise, type tetrahedral }, planar { left 37, ltop 29, lbottom 47, right 66, rtop 160, rbottom 78, parity opposite, type planar }, planar { left 40, ltop 30, lbottom 51, right 67, rtop 161, rbottom 81, parity opposite, type planar }, planar { left 76, ltop 63, lbottom 182, right 83, rtop 101, rbottom 79, parity opposite, type planar }, planar { left 78, ltop 66, lbottom 186, right 89, rtop 199, rbottom 82, parity opposite, type planar }, planar { left 80, ltop 68, lbottom 188, right 88, rtop 105, rbottom 84, parity opposite, type planar }, planar { left 81, ltop 67, lbottom 189, right 91, rtop 203, rbottom 87, parity opposite, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225, 226, 227, 228, 229, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 240, 241, 242, 243, 244, 245, 246, 247, 248, 249, 250, 251, 252, 253, 254, 255, 256, 257, 258, 259, 260, 261, 262, 263, 264, 265 }, conformers { { x { { 122927, 10, -4 }, { 286, 10, -2 }, { 123861, 10, -4 }, { 131794, 10, -4 }, { 127776, 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10, -4 }, { 5884, 10, -3 }, { 5884, 10, -3 }, { 62389, 10, -4 }, { 212879, 10, -4 }, { 201679, 10, -4 }, { 210855, 10, -4 }, { 203953, 10, -4 }, { 88058, 10, -4 }, { 84703, 10, -4 }, { 76602, 10, -4 }, { 62132, 10, -4 }, { 70602, 10, -4 }, { 72871, 10, -4 }, { 86689, 10, -4 }, { 234779, 10, -4 }, { 240979, 10, -4 }, { 234779, 10, -4 }, { 225979, 10, -4 }, { 199409, 10, -4 }, { 201679, 10, -4 }, { 210148, 10, -4 }, { 84789, 10, -4 }, { 212879, 10, -4 }, { 93589, 10, -4 }, { 99789, 10, -4 }, { 93589, 10, -4 }, { 62763, 10, -4 }, { 69666, 10, -4 }, { 219409, 10, -4 }, { 227879, 10, -4 }, { 230148, 10, -4 }, { 200029, 10, -4 }, { 200029, 10, -4 }, { 60489, 10, -4 }, { 203579, 10, -4 }, { 62389, 10, -4 }, { 84789, 10, -4 }, { 216679, 10, -4 }, { 227879, 10, -4 }, { 53589, 10, -4 }, { 47389, 10, -4 }, { 53589, 10, -4 }, { 88958, 10, -4 }, { 86689, 10, -4 }, { 7822, 10, -3 }, { 184409, 10, -4 }, { 186679, 10, -4 }, { 195148, 10, -4 }, { 234779, 10, -4 }, { 240979, 10, -4 }, { 234779, 10, -4 }, { 66689, 10, -4 }, { 221679, 10, -4 }, { 4322, 10, -3 }, { 45489, 10, -4 }, { 53958, 10, -4 }, { 194779, 10, -4 }, { 188579, 10, -4 }, { 194779, 10, -4 } }, style { annotation { wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-down, wavy, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up }, aid1 { 29, 30, 31, 32, 33, 34, 35, 36, 38, 39, 42, 43, 45, 50, 56, 57, 59, 60, 62, 79, 82, 84, 87, 92, 93, 94, 96, 97, 98, 102, 104, 106, 107, 112, 113, 114, 115, 116, 117 }, aid2 { 6, 8, 124, 125, 126, 127, 11, 4, 12, 130, 10, 133, 136, 60, 148, 74, 69, 75, 77, 15, 100, 16, 103, 15, 16, 19, 21, 20, 22, 108, 110, 19, 20, 25, 26, 27, 119, 28, 121 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 343, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 28 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 15 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07C3E000000000000000000000000000001224000002448 91224000000040000000001A00000800000D54B08003020800000600880220D208000000002000 0008080100000819141600210022500005E0000FB003CAECECCE80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21 'R,24'S)-21',24'-dihydroxy-12 '-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran -2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2-isopropyl-3,11',13',22 '-tetramethyl-spiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2 '-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24 '-dihydroxy-12 '-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran -2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11',13',22 '-tetramethyl-2-sec-butyl-spiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2 '-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21 'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12 '-[[(2R,4S,5S,6S)-5-[[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy] -4-methoxy-6-methyl-2-oxanyl]oxy]-3,11',13',22'-tetramethyl-2 '-spiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]on e;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24 '-dihydroxy-12 '-[[(2R,4S,5S,6S)-5-[[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-2-oxanyl]oxy] -4-methoxy-6-methyl-2-oxanyl]oxy]-3,11',13',22'-tetramethyl-2-propan-2-yl-2 '-spiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1'R,2R,3S,4'S,6S ,8'R,10'E,12'S,13'S,14&apo s;E,16'E,20'R,21'R,24'S )-2-butan-2-yl-21',24'-dihydroxy-12'-[(2R,4S,5 S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-meth oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-3,11',13', 22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[1 5.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2&apos ;-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16& apos;E,20'R,21'R,24'S)-21',24& apos;-dihydroxy-12'-[(2R,4S,5S,6S)-5-[(2S< /I>,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4 -methoxy-6-methyloxan-2-yl]oxy-3,11',13',22'-tetramethyl-2-prop an-2-ylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14 ,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21 'R,24'S)-2-butan-2-yl-21',24'-dihydroxy-12 '-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4- methoxy-6-methyloxan-2-yl]oxy-3,11',13',22 '-tetramethylspiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2 '-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24 '-dihydroxy-12 '-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4- methoxy-6-methyloxan-2-yl]oxy-3,11',13',22 '-tetramethyl-2-propan-2-ylspiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2 '-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21 'R,24'S)-2-butan-2-yl-12 '-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan -2-yl]oxy-6-methyl-oxan-2-yl]oxy-3,11',13',22'-tetramethyl-21',24 '-bis(oxidanyl)spiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2 '-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-12 '-[(2R,4S,5S,6S)-4-methoxy-5-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan -2-yl]oxy-6-methyl-oxan-2-yl]oxy-3,11',13',22'-tetramethyl-21',24 '-bis(oxidanyl)-2-propan-2-yl-spiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2 '-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21 'R,24'S)-21',24'-dihydroxy-12 '-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran -2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-2-isopropyl-3,11',13',22 '-tetramethyl-spiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2 '-one;(1'R,2R,3S,4'S,6S,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24 '-dihydroxy-12 '-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-tetrahydropyran -2-yl]oxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-3,11',13',22 '-tetramethyl-2-sec-butyl-spiro[2,3-dihydropyran-6,6 '-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2 '-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C48H72O14.C47H70O14/c1-11-25(2)43-28(5)17-18-47(6 2-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-3 5(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41( 50)30(7)56-38;1-24(2)41-27(5)16-17-46(61-41)22-33-19-32(60-46)15-14-26(4)42(25 (3)12-11-13-31-23-54-44-39(48)28(6)18-34(45(50)57-33)47(31,44)51)58-38-21-36(5 3-10)43(30(8)56-38)59-37-20-35(52-9)40(49)29(7)55-37/h12-15,17-19,25-26,28,30- 31,33-45,49-50,52H,11,16,20-24H2,1-10H3;11-14,16-18,24-25,27,29-30,32-44,48-49 ,51H,15,19-23H2,1-10H3/b13-12+,27-15+,32-14+;12-11+,26-14+,31-13+/t25?,26-,28- ,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+;25-,27-,2 9-,30-,32+,33-,34-,35-,36-,37-,38-,39+,40-,41+,42-,43-,44+,46+,47+/m00/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IBSREHMXUMOFBB-MVGRHBATSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1731.97211870" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C95H142O28" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1732.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C 5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C( C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=C C(C(O7)C(C)C)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)[C@@H]1[C@H](C=C[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/[ C@H]([C@H](/C=C/C=C/4\CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C [C@@H]([C@H]([C@@H](O6)C)O[C@H]7C[C@@H]([C@H]([C@@H](O7)C)O)OC)OC)\C)C.C[C@H]1 /C=C/C=C/2\CO[C@H]3[C@@]2([C@@H](C=C([C@H]3O)C)C(=O)O[C@H]4C[C@@H](C/C=C(/[C@H ]1O[C@H]5C[C@@H]([C@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)OC)\C )O[C@]7(C4)C=C[C@@H]([C@H](O7)C(C)C)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 34, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1730.96876387" } }, count { heavy-atom 123, atom-chiral 39, atom-chiral-def 38, atom-chiral-undef 1, bond-chiral 6, bond-chiral-def 6, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }