PC-Compounds ::= { { id { id cid 5745 }, 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 }, element { 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, 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, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29 }, aid2 { 11, 51, 17, 22, 27, 28, 26, 28, 8, 9, 13, 30, 11, 14, 18, 10, 16, 31, 12, 17, 32, 15, 22, 19, 21, 23, 15, 33, 34, 17, 35, 36, 37, 38, 20, 39, 40, 41, 42, 43, 20, 25, 44, 45, 24, 46, 47, 27, 48, 49, 50, 26, 52, 53, 26, 54, 55, 56, 29, 57, 58, 59 }, order { single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 13, bottom 9, below 30, parity counterclockwise, type tetrahedral }, tetrahedral { center 8, above 7, top 11, bottom 14, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 16, below 31, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 17, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 8, bottom 15, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 21, bottom 19, below 23, 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 }, conformers { { x { { 80319, 10, -4 }, { 4795, 10, -3 }, { 90465, 10, -4 }, { 108722, 10, -4 }, { 2, 10, 0 }, { 118879, 10, -4 }, { 73931, 10, -4 }, { 73931, 10, -4 }, { 65271, 10, -4 }, { 5661, 10, -3 }, { 83393, 10, -4 }, { 4751, 10, -3 }, { 83393, 10, -4 }, { 65271, 10, -4 }, { 89229, 10, -4 }, { 65431, 10, -4 }, { 5661, 10, -3 }, { 73931, 10, -4 }, { 4743, 10, -3 }, { 56451, 10, -4 }, { 38242, 10, -4 }, { 91493, 10, -4 }, { 47587, 10, -4 }, { 28763, 10, -4 }, { 38076, 10, -4 }, { 2868, 10, -3 }, { 100622, 10, -4 }, { 117851, 10, -4 }, { 125951, 10, -4 }, { 7483, 10, -3 }, { 72664, 10, -4 }, { 63972, 10, -4 }, { 80883, 10, -4 }, { 88767, 10, -4 }, { 69256, 10, -4 }, { 61285, 10, -4 }, { 93838, 10, -4 }, { 93838, 10, -4 }, { 67612, 10, -4 }, { 71523, 10, -4 }, { 80131, 10, -4 }, { 73931, 10, -4 }, { 67731, 10, -4 }, { 52478, 10, -4 }, { 6046, 10, -3 }, { 42324, 10, -4 }, { 34343, 10, -4 }, { 53787, 10, -4 }, { 47635, 10, -4 }, { 41388, 10, -4 }, { 84476, 10, -4 }, { 26718, 10, -4 }, { 22647, 10, -4 }, { 381, 10, -2 }, { 97146, 10, -4 }, { 105074, 10, -4 }, { 129586, 10, -4 }, { 130973, 10, -4 }, { 122315, 10, -4 } }, y { { 18625, 10, -4 }, { 11062, 10, -4 }, { 2492, 10, -3 }, { 16754, 10, -4 }, { -24462, 10, -4 }, { 2723, 10, -4 }, { -3938, 10, -4 }, { 6062, 10, -4 }, { -8938, 10, -4 }, { -3938, 10, -4 }, { 9109, 10, -4 }, { -9007, 10, -4 }, { -6986, 10, -4 }, { 11062, 10, -4 }, { 1062, 10, -4 }, { -19353, 10, -4 }, { 6062, 10, -4 }, { 16062, 10, -4 }, { -19423, 10, -4 }, { -24631, 10, -4 }, { -3366, 10, -4 }, { 14973, 10, -4 }, { 993, 10, -4 }, { -8645, 10, -4 }, { -2492, 10, -3 }, { -19495, 10, -4 }, { 1089, 10, -3 }, { 1267, 10, -3 }, { 18534, 10, -4 }, { -1239, 10, -3 }, { -13131, 10, -4 }, { 312, 10, -4 }, { -12655, 10, -4 }, { -10078, 10, -4 }, { 15811, 10, -4 }, { 15811, 10, -4 }, { -3086, 10, -4 }, { 5209, 10, -4 }, { -25157, 10, -4 }, { -18198, 10, -4 }, { 16062, 10, -4 }, { 22262, 10, -4 }, { 16062, 10, -4 }, { -2939, 10, -3 }, { -2936, 10, -3 }, { 1301, 10, -4 }, { 1455, 10, -4 }, { 945, 10, -4 }, { 7193, 10, -4 }, { 1041, 10, -4 }, { 23225, 10, -4 }, { -2792, 10, -4 }, { -9659, 10, -4 }, { -3112, 10, -3 }, { 5756, 10, -4 }, { 6575, 10, -4 }, { 13512, 10, -4 }, { 2217, 10, -3 }, { 23556, 10, -4 } }, style { annotation { wedge-down, wedge-up, wedge-up, wedge-down, wedge-down, wedge-up }, aid1 { 7, 8, 9, 10, 11, 12 }, aid2 { 30, 18, 31, 32, 1, 23 } } } } } }, 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 { 827, 10, 0 } }, { 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 6 }, { 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 1 }, { 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 4 }, { 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 '00000371E07838000000000000000000000000000001800000003060 80000000000060C00000001A00000800000F44A080020208000006008802A0D208020000002000 000008014000480000120001040240000580000801038ACAF0AF80000000000000008000040000 20000180000C000000'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 "[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11 -dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxo- ethyl] 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 [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9, 12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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 "[2-[(8S,9S,10R,13S,14S, 17R)-17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decah ydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 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 "[2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3,11 -dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoe thyl] 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 "[2-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-3,1 1-bis(oxidanylidene)-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren -17-yl]-2-oxidanylidene-ethyl] 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 [2-[(8S,9S,10R,13S,14S,17R)-17-hydroxy-3,11-diketo-10,13-dimethyl-1,2,6,7,8,9 ,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] 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/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4 -14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H 2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ITRJWOMZKQRYTA-RFZYENFJSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 21, 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 "402.20423867" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H30O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.5" }, { urn { label "ReferenceStandardization", name "Structure", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "Bypass - this structure was created from CID 5745" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)OCC(=O)C1(CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)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 "CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4= CC(=O)CC[C@]34C)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 { 977, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.20423867" } }, count { heavy-atom 29, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }