PC-Compounds ::= { { id { id cid 407583 }, 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 }, element { 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, 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, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 40, 40, 41, 41, 42, 42, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 49, 49, 49, 50, 50, 51, 51, 51, 52, 52, 53, 53, 53, 54, 55, 55, 55, 56, 56, 57, 57, 57, 58, 58, 59, 59, 60, 60, 61, 61, 61, 62, 62, 63, 63, 64, 64, 65, 65, 66, 66, 67, 68, 68, 69, 69, 69 }, aid2 { 21, 98, 32, 99, 39, 44, 41, 43, 44, 47, 43, 46, 112, 48, 50, 50, 53, 54, 56, 52, 122, 56, 60, 59, 62, 58, 67, 62, 66, 63, 139, 64, 140, 65, 141, 68, 145, 67, 22, 23, 30, 24, 31, 70, 27, 28, 35, 25, 29, 71, 26, 34, 37, 33, 36, 72, 32, 40, 73, 29, 74, 75, 76, 77, 32, 78, 79, 33, 80, 81, 82, 83, 84, 38, 85, 86, 87, 88, 89, 39, 90, 91, 92, 93, 94, 39, 95, 96, 97, 41, 42, 100, 101, 43, 102, 45, 103, 46, 104, 105, 48, 106, 48, 49, 107, 108, 109, 110, 111, 51, 113, 52, 114, 115, 54, 116, 54, 55, 117, 118, 119, 120, 121, 57, 123, 58, 124, 125, 59, 126, 60, 127, 61, 128, 129, 130, 131, 63, 132, 64, 133, 65, 134, 66, 135, 68, 136, 69, 137, 138, 142, 143, 144 }, order { 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, 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, 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, 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 21, above 1, top 22, bottom 23, below 30, parity any, type tetrahedral }, tetrahedral { center 22, above 21, top 24, bottom 31, below 70, parity any, type tetrahedral }, tetrahedral { center 23, above 21, top 27, bottom 28, below 35, parity any, type tetrahedral }, tetrahedral { center 24, above 22, top 25, bottom 29, below 71, parity any, type tetrahedral }, tetrahedral { center 25, above 24, top 26, bottom 34, below 37, parity any, type tetrahedral }, tetrahedral { center 26, above 25, top 33, bottom 36, below 72, parity any, type tetrahedral }, tetrahedral { center 27, above 23, top 32, bottom 40, below 73, parity any, type tetrahedral }, tetrahedral { center 32, above 2, top 27, bottom 30, below 82, parity any, type tetrahedral }, tetrahedral { center 39, above 3, top 36, bottom 38, below 97, parity any, type tetrahedral }, tetrahedral { center 44, above 3, top 5, bottom 45, below 103, parity any, type tetrahedral }, tetrahedral { center 46, above 7, top 45, bottom 48, below 106, parity any, type tetrahedral }, tetrahedral { center 47, above 5, top 48, bottom 49, below 107, parity any, type tetrahedral }, tetrahedral { center 48, above 8, top 46, bottom 47, below 108, parity any, type tetrahedral }, tetrahedral { center 50, above 8, top 9, bottom 51, below 113, parity any, type tetrahedral }, tetrahedral { center 52, above 11, top 51, bottom 54, below 116, parity any, type tetrahedral }, tetrahedral { center 53, above 9, top 54, bottom 55, below 117, parity any, type tetrahedral }, tetrahedral { center 54, above 10, top 52, bottom 53, below 118, parity any, type tetrahedral }, tetrahedral { center 56, above 10, top 12, bottom 57, below 123, parity any, type tetrahedral }, tetrahedral { center 58, above 14, top 57, bottom 59, below 126, parity any, type tetrahedral }, tetrahedral { center 59, above 13, top 58, bottom 60, below 127, parity any, type tetrahedral }, tetrahedral { center 60, above 12, top 59, bottom 61, below 128, parity any, type tetrahedral }, tetrahedral { center 62, above 13, top 15, bottom 63, below 132, parity any, type tetrahedral }, tetrahedral { center 63, above 16, top 62, bottom 64, below 133, parity any, type tetrahedral }, tetrahedral { center 64, above 17, top 63, bottom 65, below 134, parity any, type tetrahedral }, tetrahedral { center 65, above 18, top 64, bottom 66, below 135, parity any, type tetrahedral }, tetrahedral { center 66, above 15, top 65, bottom 68, below 136, parity any, type tetrahedral } }, 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 }, conformers { { x { { 75126, 10, -4 }, { 49431, 10, -4 }, { 111364, 10, -4 }, { 24576, 10, -4 }, { 120024, 10, -4 }, { 2, 10, 0 }, { 94043, 10, -4 }, { 111364, 10, -4 }, { 128684, 10, -4 }, { 146005, 10, -4 }, { 128684, 10, -4 }, { 137345, 10, -4 }, { 146005, 10, -4 }, { 163325, 10, -4 }, { 128684, 10, -4 }, { 146005, 10, -4 }, { 128684, 10, -4 }, { 111364, 10, -4 }, { 102704, 10, -4 }, { 171986, 10, -4 }, { 66485, 10, -4 }, { 75164, 10, -4 }, { 57844, 10, -4 }, { 75203, 10, -4 }, { 84163, 10, -4 }, { 93203, 10, -4 }, { 50448, 10, -4 }, { 57882, 10, -4 }, { 66562, 10, -4 }, { 64355, 10, -4 }, { 84083, 10, -4 }, { 54464, 10, -4 }, { 93163, 10, -4 }, { 83954, 10, -4 }, { 49203, 10, -4 }, { 102662, 10, -4 }, { 75483, 10, -4 }, { 93286, 10, -4 }, { 102704, 10, -4 }, { 40671, 10, -4 }, { 33225, 10, -4 }, { 36623, 10, -4 }, { 26676, 10, -4 }, { 111364, 10, -4 }, { 102704, 10, -4 }, { 102704, 10, -4 }, { 120024, 10, -4 }, { 111364, 10, -4 }, { 128684, 10, -4 }, { 120024, 10, -4 }, { 120024, 10, -4 }, { 128684, 10, -4 }, { 137345, 10, -4 }, { 137345, 10, -4 }, { 146005, 10, -4 }, { 146005, 10, -4 }, { 154665, 10, -4 }, { 154665, 10, -4 }, { 146005, 10, -4 }, { 137345, 10, -4 }, { 128684, 10, -4 }, { 137345, 10, -4 }, { 137345, 10, -4 }, { 128684, 10, -4 }, { 120024, 10, -4 }, { 120024, 10, -4 }, { 171986, 10, -4 }, { 111364, 10, -4 }, { 180646, 10, -4 }, { 80569, 10, -4 }, { 80584, 10, -4 }, { 98549, 10, -4 }, { 46534, 10, -4 }, { 51772, 10, -4 }, { 55784, 10, -4 }, { 62595, 10, -4 }, { 70565, 10, -4 }, { 70517, 10, -4 }, { 64322, 10, -4 }, { 88001, 10, -4 }, { 80019, 10, -4 }, { 57819, 10, -4 }, { 99276, 10, -4 }, { 95231, 10, -4 }, { 77866, 10, -4 }, { 81751, 10, -4 }, { 46082, 10, -4 }, { 43845, 10, -4 }, { 52324, 10, -4 }, { 108774, 10, -4 }, { 10473, 10, -3 }, { 72404, 10, -4 }, { 70102, 10, -4 }, { 78562, 10, -4 }, { 89259, 10, -4 }, { 97241, 10, -4 }, { 108067, 10, -4 }, { 75102, 10, -4 }, { 5251, 10, -3 }, { 37824, 10, -4 }, { 2957, 10, -3 }, { 39734, 10, -4 }, { 105995, 10, -4 }, { 100583, 10, -4 }, { 96598, 10, -4 }, { 97334, 10, -4 }, { 125394, 10, -4 }, { 105995, 10, -4 }, { 125584, 10, -4 }, { 134054, 10, -4 }, { 131784, 10, -4 }, { 88674, 10, -4 }, { 120024, 10, -4 }, { 113918, 10, -4 }, { 117904, 10, -4 }, { 123315, 10, -4 }, { 137345, 10, -4 }, { 142714, 10, -4 }, { 149105, 10, -4 }, { 151374, 10, -4 }, { 142905, 10, -4 }, { 123315, 10, -4 }, { 140636, 10, -4 }, { 160771, 10, -4 }, { 156786, 10, -4 }, { 160035, 10, -4 }, { 140636, 10, -4 }, { 131975, 10, -4 }, { 125584, 10, -4 }, { 123315, 10, -4 }, { 131784, 10, -4 }, { 142714, 10, -4 }, { 137345, 10, -4 }, { 134054, 10, -4 }, { 120024, 10, -4 }, { 120024, 10, -4 }, { 115349, 10, -4 }, { 107379, 10, -4 }, { 151374, 10, -4 }, { 134054, 10, -4 }, { 111364, 10, -4 }, { 177546, 10, -4 }, { 186015, 10, -4 }, { 183746, 10, -4 }, { 97334, 10, -4 } }, y { { 77357, 10, -4 }, { 91667, 10, -4 }, { 36052, 10, -4 }, { 7349, 10, -3 }, { 21052, 10, -4 }, { 56267, 10, -4 }, { 6052, 10, -4 }, { -3948, 10, -4 }, { -3948, 10, -4 }, { -23948, 10, -4 }, { -33948, 10, -4 }, { -38948, 10, -4 }, { -63948, 10, -4 }, { -53948, 10, -4 }, { -63948, 10, -4 }, { -83948, 10, -4 }, { -93948, 10, -4 }, { -83948, 10, -4 }, { -68948, 10, -4 }, { -38948, 10, -4 }, { 72323, 10, -4 }, { 67357, 10, -4 }, { 6729, 10, -3 }, { 57357, 10, -4 }, { 52045, 10, -4 }, { 57218, 10, -4 }, { 73932, 10, -4 }, { 5729, 10, -3 }, { 52323, 10, -4 }, { 82033, 10, -4 }, { 72738, 10, -4 }, { 83026, 10, -4 }, { 67634, 10, -4 }, { 41197, 10, -4 }, { 62256, 10, -4 }, { 51902, 10, -4 }, { 47078, 10, -4 }, { 35663, 10, -4 }, { 41052, 10, -4 }, { 71832, 10, -4 }, { 78508, 10, -4 }, { 62688, 10, -4 }, { 63712, 10, -4 }, { 26052, 10, -4 }, { 21052, 10, -4 }, { 11052, 10, -4 }, { 11052, 10, -4 }, { 6052, 10, -4 }, { 6052, 10, -4 }, { -8948, 10, -4 }, { -18948, 10, -4 }, { -23948, 10, -4 }, { -8948, 10, -4 }, { -18948, 10, -4 }, { -3948, 10, -4 }, { -33948, 10, -4 }, { -38948, 10, -4 }, { -48948, 10, -4 }, { -53948, 10, -4 }, { -48948, 10, -4 }, { -53948, 10, -4 }, { -68948, 10, -4 }, { -78948, 10, -4 }, { -83948, 10, -4 }, { -78948, 10, -4 }, { -68948, 10, -4 }, { -48948, 10, -4 }, { -63948, 10, -4 }, { -53948, 10, -4 }, { 64319, 10, -4 }, { 60436, 10, -4 }, { 60359, 10, -4 }, { 78741, 10, -4 }, { 58343, 10, -4 }, { 51456, 10, -4 }, { 47559, 10, -4 }, { 47589, 10, -4 }, { 82718, 10, -4 }, { 88233, 10, -4 }, { 77543, 10, -4 }, { 7742, 10, -3 }, { 8824, 10, -3 }, { 66597, 10, -4 }, { 73479, 10, -4 }, { 42375, 10, -4 }, { 35401, 10, -4 }, { 67614, 10, -4 }, { 59136, 10, -4 }, { 56899, 10, -4 }, { 50865, 10, -4 }, { 57747, 10, -4 }, { 52459, 10, -4 }, { 43999, 10, -4 }, { 41697, 10, -4 }, { 3095, 10, -3 }, { 30888, 10, -4 }, { 44162, 10, -4 }, { 83556, 10, -4 }, { 97048, 10, -4 }, { 82666, 10, -4 }, { 83516, 10, -4 }, { 57326, 10, -4 }, { 29152, 10, -4 }, { 26878, 10, -4 }, { 19976, 10, -4 }, { 14152, 10, -4 }, { 14152, 10, -4 }, { 2952, 10, -4 }, { 683, 10, -4 }, { 2952, 10, -4 }, { 11422, 10, -4 }, { 9152, 10, -4 }, { -2748, 10, -4 }, { -17871, 10, -4 }, { -24774, 10, -4 }, { -27048, 10, -4 }, { -2748, 10, -4 }, { -15848, 10, -4 }, { -9317, 10, -4 }, { -848, 10, -4 }, { 1421, 10, -4 }, { -37048, 10, -4 }, { -30848, 10, -4 }, { -40024, 10, -4 }, { -33122, 10, -4 }, { -45848, 10, -4 }, { -57048, 10, -4 }, { -45848, 10, -4 }, { -48578, 10, -4 }, { -57048, 10, -4 }, { -59317, 10, -4 }, { -72048, 10, -4 }, { -85148, 10, -4 }, { -87048, 10, -4 }, { -85148, 10, -4 }, { -62748, 10, -4 }, { -59198, 10, -4 }, { -59198, 10, -4 }, { -80848, 10, -4 }, { -97048, 10, -4 }, { -90148, 10, -4 }, { -59317, 10, -4 }, { -57048, 10, -4 }, { -48578, 10, -4 }, { -65848, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy, wavy }, aid1 { 21, 22, 23, 24, 25, 26, 27, 32, 39, 44, 46, 47, 48, 50, 52, 53, 54, 56, 58, 59, 60, 62, 63, 64, 65, 66 }, aid2 { 1, 31, 35, 29, 37, 33, 40, 2, 3, 3, 7, 49, 8, 8, 11, 55, 10, 10, 14, 13, 61, 13, 16, 17, 18, 68 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 187, 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 "2021.10.14" }, value ival 20 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 12 }, { 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 "2021.10.14" }, value binary '00000371F07C3E000000000000000000000000000001820000003468 D1220000000060C00000001A00000800000F54B08003020800000600880220D208000000002000 0000080000004811140200210022500005C0000F2103C0E0FC0F8000000000000000C000060000 30000184000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-fur an-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthr en-3-yl]oxy]-4-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-te trahydropyran-3-yl]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydr opyran-2-yl]oxy-tetrahydropyran-4-yl] acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "acetic acid [6-[[6-[[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4, 5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hy droxy-2-methyl-3-oxanyl]oxy]-4-hydroxy-2-methyl-3-oxanyl]oxy]-2-methyl-3-[[3,4 ,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4-oxanyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H< /I>-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]ph enanthren-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-y l]oxy-2-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[6-[6-[6-[[14,16-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-fur an-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthr en-3-yl]oxy]-4-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl]oxy-2 -methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[6-[6-[6-[[10,13-dimethyl-14,16-bis(oxidanyl)-17-(5-oxidan ylidene-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopen ta[a]phenanthren-3-yl]oxy]-2-methyl-4-oxidanyl-oxan-3-yl]oxy-2-methyl-4-oxidan yl-oxan-3-yl]oxy-3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-meth yl-oxan-4-yl] ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "acetic acid [6-[6-[6-[[14,16-dihydroxy-17-(5-keto-2H-furan-3-yl)-10,13-dimethyl-1,2,3,4,5 ,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-hyd roxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2-methyl-tetrahydropyran-3-yl ]oxy-2-methyl-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)oxy-tetrahyd ropyran-4-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C49H76O20/c1-21-43(67-37-16-31(53)44(22(2)62-37)6 8-38-17-33(64-24(4)51)45(23(3)63-38)69-46-42(58)41(57)40(56)34(19-50)66-46)30( 52)15-36(61-21)65-27-9-11-47(5)26(14-27)7-8-29-28(47)10-12-48(6)39(25-13-35(55 )60-20-25)32(54)18-49(29,48)59/h13,21-23,26-34,36-46,50,52-54,56-59H,7-12,14-2 0H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XVAPNQFQPDAROQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "984.49299481" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C49H76O20" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "985.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6) O)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6) O)O)C)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)OC(=O)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 "2021.10.14" }, value fval { 288, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "984.49299481" } }, count { heavy-atom 69, atom-chiral 26, atom-chiral-def 0, atom-chiral-undef 26, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }