PC-Compounds ::= { { id { id cid 440646 }, 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 }, element { 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, 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, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46, 47, 48, 48, 48, 49, 49, 50, 50, 51, 51, 54, 54, 54 }, aid2 { 14, 15, 14, 21, 31, 94, 35, 36, 40, 104, 41, 46, 42, 47, 47, 49, 117, 52, 53, 52, 53, 17, 18, 16, 23, 55, 19, 26, 56, 19, 57, 58, 22, 59, 60, 61, 62, 21, 22, 27, 63, 24, 64, 65, 66, 25, 28, 67, 29, 68, 69, 30, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 32, 81, 82, 31, 83, 84, 33, 85, 34, 35, 86, 36, 37, 87, 88, 89, 90, 39, 38, 91, 92, 93, 40, 95, 96, 97, 98, 99, 41, 100, 42, 101, 43, 102, 44, 45, 103, 105, 106, 107, 108, 109, 110, 111, 112, 113, 48, 49, 114, 115, 50, 116, 51, 52, 53, 54, 118, 119, 120 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, 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, 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 } }, stereo { tetrahedral { center 14, above 1, top 2, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 1, top 23, bottom 16, below 55, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 26, bottom 19, below 56, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 21, top 22, bottom 27, below 63, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 24, bottom 20, below 64, parity counterclockwise, type tetrahedral }, tetrahedral { center 23, above 15, top 25, bottom 28, below 67, parity clockwise, type tetrahedral }, tetrahedral { center 31, above 3, top 30, bottom 33, below 85, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 29, top 35, bottom 34, below 86, parity counterclockwise, type tetrahedral }, tetrahedral { center 33, above 31, top 36, bottom 37, below 87, parity clockwise, type tetrahedral }, tetrahedral { center 40, above 6, top 41, bottom 38, below 100, parity counterclockwise, type tetrahedral }, tetrahedral { center 41, above 7, top 42, bottom 40, below 101, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 8, top 41, bottom 43, below 102, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 10, top 50, bottom 48, below 116, parity counterclockwise, 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 }, conformers { { x { { 165731, 10, -4 }, { 183051, 10, -4 }, { 13109, 10, -3 }, { 217692, 10, -4 }, { 113769, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 2, 10, 0 }, { 24612, 10, -4 }, { 20933, 10, -4 }, { 174391, 10, -4 }, { 165731, 10, -4 }, { 174391, 10, -4 }, { 183051, 10, -4 }, { 165731, 10, -4 }, { 183051, 10, -4 }, { 174391, 10, -4 }, { 183051, 10, -4 }, { 165731, 10, -4 }, { 15707, 10, -3 }, { 191711, 10, -4 }, { 14841, 10, -3 }, { 174391, 10, -4 }, { 174391, 10, -4 }, { 15707, 10, -3 }, { 200372, 10, -4 }, { 13975, 10, -3 }, { 13109, 10, -3 }, { 209032, 10, -4 }, { 122429, 10, -4 }, { 209032, 10, -4 }, { 217692, 10, -4 }, { 113769, 10, -4 }, { 122429, 10, -4 }, { 105109, 10, -4 }, { 226352, 10, -4 }, { 96448, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 87788, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 42213, 10, -4 }, { 158369, 10, -4 }, { 17976, 10, -3 }, { 185172, 10, -4 }, { 189157, 10, -4 }, { 16361, 10, -3 }, { 159625, 10, -4 }, { 189157, 10, -4 }, { 185172, 10, -4 }, { 17976, 10, -3 }, { 18842, 10, -3 }, { 159625, 10, -4 }, { 16361, 10, -3 }, { 151701, 10, -4 }, { 187726, 10, -4 }, { 195697, 10, -4 }, { 144425, 10, -4 }, { 152395, 10, -4 }, { 180591, 10, -4 }, { 174391, 10, -4 }, { 168191, 10, -4 }, { 168191, 10, -4 }, { 174391, 10, -4 }, { 180591, 10, -4 }, { 16327, 10, -3 }, { 15707, 10, -3 }, { 15087, 10, -3 }, { 204357, 10, -4 }, { 196386, 10, -4 }, { 143735, 10, -4 }, { 135765, 10, -4 }, { 12572, 10, -3 }, { 214401, 10, -4 }, { 127799, 10, -4 }, { 202832, 10, -4 }, { 209032, 10, -4 }, { 215232, 10, -4 }, { 128629, 10, -4 }, { 122429, 10, -4 }, { 116229, 10, -4 }, { 12572, 10, -3 }, { 109094, 10, -4 }, { 101124, 10, -4 }, { 223252, 10, -4 }, { 231722, 10, -4 }, { 229452, 10, -4 }, { 91079, 10, -4 }, { 93158, 10, -4 }, { 73759, 10, -4 }, { 79128, 10, -4 }, { 101818, 10, -4 }, { 67368, 10, -4 }, { 65098, 10, -4 }, { 73568, 10, -4 }, { 84688, 10, -4 }, { 93158, 10, -4 }, { 90888, 10, -4 }, { 82228, 10, -4 }, { 73759, 10, -4 }, { 76028, 10, -4 }, { 57133, 10, -4 }, { 49162, 10, -4 }, { 39118, 10, -4 }, { 39118, 10, -4 }, { 46362, 10, -4 }, { 4682, 10, -3 }, { 38064, 10, -4 } }, y { { -58, 10, -3 }, { -1058, 10, -3 }, { -58, 10, -3 }, { -1058, 10, -3 }, { -58, 10, -3 }, { -58, 10, -3 }, { 2442, 10, -3 }, { 1442, 10, -3 }, { -58, 10, -3 }, { -58, 10, -3 }, { 17784, 10, -4 }, { 571, 10, -4 }, { 3558, 10, -3 }, { -558, 10, -3 }, { 942, 10, -3 }, { 1442, 10, -3 }, { -58, 10, -3 }, { -1058, 10, -3 }, { 942, 10, -3 }, { -2558, 10, -3 }, { -2058, 10, -3 }, { -2058, 10, -3 }, { 1442, 10, -3 }, { -2558, 10, -3 }, { 942, 10, -3 }, { 2442, 10, -3 }, { -3558, 10, -3 }, { 2442, 10, -3 }, { -2058, 10, -3 }, { 1442, 10, -3 }, { 942, 10, -3 }, { -2558, 10, -3 }, { 1442, 10, -3 }, { -3558, 10, -3 }, { -2058, 10, -3 }, { 942, 10, -3 }, { 2442, 10, -3 }, { 1442, 10, -3 }, { -2558, 10, -3 }, { 942, 10, -3 }, { 1442, 10, -3 }, { 942, 10, -3 }, { -58, 10, -3 }, { -558, 10, -3 }, { -558, 10, -3 }, { 2942, 10, -3 }, { 942, 10, -3 }, { 1442, 10, -3 }, { 942, 10, -3 }, { 1442, 10, -3 }, { 24365, 10, -4 }, { 10353, 10, -4 }, { 26444, 10, -4 }, { 31057, 10, -4 }, { 517, 10, -3 }, { 1752, 10, -3 }, { -6406, 10, -4 }, { 497, 10, -4 }, { -4754, 10, -4 }, { -11656, 10, -4 }, { 8343, 10, -4 }, { 15246, 10, -4 }, { -2868, 10, -3 }, { -1748, 10, -3 }, { -19503, 10, -4 }, { -26406, 10, -4 }, { 1752, 10, -3 }, { -30329, 10, -4 }, { -30329, 10, -4 }, { 4671, 10, -4 }, { 4671, 10, -4 }, { 2442, 10, -3 }, { 3062, 10, -3 }, { 2442, 10, -3 }, { -3558, 10, -3 }, { -4178, 10, -3 }, { -3558, 10, -3 }, { 2442, 10, -3 }, { 3062, 10, -3 }, { 2442, 10, -3 }, { -1583, 10, -3 }, { -1583, 10, -3 }, { 1917, 10, -3 }, { 1917, 10, -3 }, { 632, 10, -3 }, { -2868, 10, -3 }, { 1752, 10, -3 }, { -3558, 10, -3 }, { -4178, 10, -3 }, { -3558, 10, -3 }, { 2442, 10, -3 }, { 3062, 10, -3 }, { 2442, 10, -3 }, { -368, 10, -3 }, { 1917, 10, -3 }, { 1917, 10, -3 }, { -30949, 10, -4 }, { -2868, 10, -3 }, { -2021, 10, -3 }, { 632, 10, -3 }, { 1752, 10, -3 }, { 632, 10, -3 }, { -678, 10, -3 }, { -368, 10, -3 }, { -211, 10, -4 }, { -868, 10, -3 }, { -10949, 10, -4 }, { -10949, 10, -4 }, { -868, 10, -3 }, { -211, 10, -4 }, { 3479, 10, -3 }, { 3252, 10, -3 }, { 24051, 10, -4 }, { 1917, 10, -3 }, { 1917, 10, -3 }, { 632, 10, -3 }, { -368, 10, -3 }, { 26449, 10, -4 }, { 35205, 10, -4 }, { 35664, 10, -4 } }, style { annotation { wedge-down, wedge-down, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up }, aid1 { 14, 15, 16, 20, 21, 23, 31, 32, 33, 40, 41, 42, 49 }, aid2 { 1, 55, 26, 27, 24, 28, 3, 34, 37, 6, 7, 8, 10 } } } } } }, 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 { 136, 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 13 }, { 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 3 }, { 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 21 }, { 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 '00000371F07C3C000000000000000000000000000001000000002448 00000000000000000000001A00000800000D14A08002020800000600880280D008000000002000 0000080100004811141600200022500005A0000F31038AEEFCCE00000000000000000000000000 000000000000000000'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 "[(1R,2R,3R,6S,7S,10R)-10-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8- [(3S)-3-methyl-4-oxo-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-3,7-dihydroxy-1- isopropyl-2-methoxy-6-methyl-5-oxo-undecyl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furyl)propanoate" }, { 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 "(3R)-3-hydroxy-3-(4-methyl-2,5-dioxo-3-furanyl)propanoic acid [(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-ox opentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl -7-oxotridecan-3-yl] 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 "[(3R,4R,5R,8S,9S,12R )-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[ (3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydro xy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate" }, { 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 "[(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8- [(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-m ethoxy-2,8-dimethyl-7-oxotridecan-3-yl] (3R)-3-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoate" }, { 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 "[(3R,4R,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8- [(3S)-3-methyl-4-oxidanylidene-pentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-4-meth oxy-2,8-dimethyl-5,9-bis(oxidanyl)-7-oxidanylidene-tridecan-3-yl] (3R)-3-[4-methyl-2,5-bis(oxidanylidene)furan-3-yl]-3-oxidanyl-propanoate" }, { 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 "(3R)-3-(2,5-diketo-4-methyl-3-furyl)-3-hydroxy-propionic acid [(1R,2R,3R,6S,7S,10R)-3,7-dihydroxy-1-isopropyl-5-keto-10-[(2S,3S,6R,8S,9R)-8 -[(3S)-4-keto-3-methyl-pentyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]-2 -methoxy-6-methyl-undecyl] 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/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39 (48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41 (54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H, 11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RFCWHQNNCOJYTR-IRCAEPKSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 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 "766.45034216" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C41H66O13" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "767.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC2(CCC(C(O2)C(C)CCC(C(C)C(=O)CC(C(C(C(C)C)OC(=O)CC(C3 =C(C(=O)OC3=O)C)O)OC)O)O)C)OC1CCC(C)C(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@H]1CC[C@@]2(CC[C@@H]([C@@H](O2)[C@H](C)CC[C@@H]([C@H] (C)C(=O)C[C@H]([C@H]([C@@H](C(C)C)OC(=O)C[C@H](C3=C(C(=O)OC3=O)C)O)OC)O)O)C)O[ C@H]1CC[C@H](C)C(=O)C" }, { 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 { 192, 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 "766.45034216" } }, count { heavy-atom 54, atom-chiral 13, atom-chiral-def 13, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }