PC-Compound ::= { id { id cid 11967810 }, 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 }, element { 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, 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, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 27, 27, 28, 29, 29, 30, 30, 32, 32, 33, 33, 33, 34, 34, 35, 35, 35, 36, 37, 37, 37, 38, 38, 38 }, aid2 { 9, 65, 26, 32, 28, 29, 31, 32, 35, 31, 34, 38, 36, 79, 10, 11, 18, 12, 19, 39, 14, 15, 23, 13, 17, 40, 16, 22, 28, 20, 27, 41, 17, 42, 43, 21, 24, 44, 45, 46, 20, 47, 48, 21, 49, 50, 51, 52, 53, 54, 25, 55, 56, 57, 58, 59, 26, 60, 61, 26, 62, 63, 64, 29, 30, 66, 67, 68, 31, 69, 33, 70, 34, 71, 72, 36, 73, 36, 37, 74, 75, 76, 77, 78, 80, 81, 82 }, order { single, single, single, single, double, 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, double, 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 9, above 1, top 10, bottom 11, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 12, bottom 19, below 39, parity any, type tetrahedral }, tetrahedral { center 11, above 9, top 14, bottom 15, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 13, bottom 17, below 40, parity any, type tetrahedral }, tetrahedral { center 13, above 12, top 22, bottom 16, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 11, top 27, bottom 20, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 24, bottom 21, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 26, above 2, top 24, bottom 25, below 64, parity clockwise, type tetrahedral }, tetrahedral { center 32, above 2, top 33, bottom 5, below 70, parity counterclockwise, type tetrahedral }, tetrahedral { center 34, above 7, top 33, bottom 36, below 73, parity any, type tetrahedral }, tetrahedral { center 35, above 5, top 36, bottom 37, below 74, parity any, type tetrahedral }, tetrahedral { center 36, above 8, top 34, bottom 35, below 75, parity clockwise, 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 }, conformers { { x { { 113876, 10, -4 }, { 59945, 10, -4 }, { 74273, 10, -4 }, { 126473, 10, -4 }, { 42625, 10, -4 }, { 144078, 10, -4 }, { 4274, 10, -3 }, { 25381, 10, -4 }, { 113876, 10, -4 }, { 105216, 10, -4 }, { 113876, 10, -4 }, { 96555, 10, -4 }, { 87455, 10, -4 }, { 123338, 10, -4 }, { 105216, 10, -4 }, { 87375, 10, -4 }, { 96555, 10, -4 }, { 123338, 10, -4 }, { 105376, 10, -4 }, { 129174, 10, -4 }, { 96396, 10, -4 }, { 78187, 10, -4 }, { 113876, 10, -4 }, { 78021, 10, -4 }, { 68708, 10, -4 }, { 68624, 10, -4 }, { 126445, 10, -4 }, { 84108, 10, -4 }, { 120581, 10, -4 }, { 13596, 10, -3 }, { 135978, 10, -4 }, { 51304, 10, -4 }, { 51343, 10, -4 }, { 42702, 10, -4 }, { 33984, 10, -4 }, { 34022, 10, -4 }, { 25304, 10, -4 }, { 34099, 10, -4 }, { 112609, 10, -4 }, { 103916, 10, -4 }, { 129463, 10, -4 }, { 109201, 10, -4 }, { 10123, 10, -3 }, { 87408, 10, -4 }, { 94435, 10, -4 }, { 9045, 10, -3 }, { 120828, 10, -4 }, { 128712, 10, -4 }, { 107556, 10, -4 }, { 111468, 10, -4 }, { 133783, 10, -4 }, { 133783, 10, -4 }, { 92423, 10, -4 }, { 100405, 10, -4 }, { 82269, 10, -4 }, { 74288, 10, -4 }, { 120076, 10, -4 }, { 113876, 10, -4 }, { 107676, 10, -4 }, { 74048, 10, -4 }, { 8203, 10, -3 }, { 66662, 10, -4 }, { 62592, 10, -4 }, { 63273, 10, -4 }, { 119245, 10, -4 }, { 88129, 10, -4 }, { 11598, 10, -3 }, { 115966, 10, -4 }, { 14097, 10, -3 }, { 5128, 10, -3 }, { 57444, 10, -4 }, { 53486, 10, -4 }, { 35357, 10, -4 }, { 33951, 10, -4 }, { 28641, 10, -4 }, { 22225, 10, -4 }, { 19923, 10, -4 }, { 28384, 10, -4 }, { 2, 10, 0 }, { 3722, 10, -3 }, { 28742, 10, -4 }, { 30979, 10, -4 } }, y { { -20254, 10, -4 }, { -30778, 10, -4 }, { -4087, 10, -4 }, { 28479, 10, -4 }, { -30711, 10, -4 }, { 31236, 10, -4 }, { -711, 10, -4 }, { -10644, 10, -4 }, { -10254, 10, -4 }, { -15254, 10, -4 }, { -254, 10, -4 }, { -10254, 10, -4 }, { -15323, 10, -4 }, { 2793, 10, -4 }, { 4746, 10, -4 }, { -25739, 10, -4 }, { -254, 10, -4 }, { -13302, 10, -4 }, { -25669, 10, -4 }, { -5254, 10, -4 }, { -30947, 10, -4 }, { -9682, 10, -4 }, { 9746, 10, -4 }, { -31236, 10, -4 }, { -14961, 10, -4 }, { -25811, 10, -4 }, { 12298, 10, -4 }, { -59, 10, -2 }, { 20399, 10, -4 }, { 15372, 10, -4 }, { 25372, 10, -4 }, { -25744, 10, -4 }, { -15744, 10, -4 }, { -10711, 10, -4 }, { -25677, 10, -4 }, { -15678, 10, -4 }, { -30644, 10, -4 }, { 4322, 10, -4 }, { -19447, 10, -4 }, { -6004, 10, -4 }, { 3755, 10, -4 }, { 9495, 10, -4 }, { 9495, 10, -4 }, { -34239, 10, -4 }, { 5572, 10, -4 }, { -1331, 10, -4 }, { -18971, 10, -4 }, { -16394, 10, -4 }, { -31473, 10, -4 }, { -24514, 10, -4 }, { -9401, 10, -4 }, { -1107, 10, -4 }, { -35706, 10, -4 }, { -35676, 10, -4 }, { -5015, 10, -4 }, { -4861, 10, -4 }, { 9746, 10, -4 }, { 15946, 10, -4 }, { 9746, 10, -4 }, { -35996, 10, -4 }, { -35965, 10, -4 }, { -9108, 10, -4 }, { -15975, 10, -4 }, { -2268, 10, -3 }, { -23354, 10, -4 }, { -1181, 10, -4 }, { 24555, 10, -4 }, { 16258, 10, -4 }, { 11719, 10, -4 }, { -31944, 10, -4 }, { -16844, 10, -4 }, { -9926, 10, -4 }, { -6433, 10, -4 }, { -34177, 10, -4 }, { -18757, 10, -4 }, { -25263, 10, -4 }, { -33723, 10, -4 }, { -36025, 10, -4 }, { -13723, 10, -4 }, { 968, 10, -3 }, { 7443, 10, -4 }, { -1035, 10, -4 } }, style { annotation { wedge-up, wavy, wedge-up, wavy, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down, wavy, wavy, wedge-up }, aid1 { 9, 10, 11, 12, 13, 14, 16, 26, 32, 34, 35, 36 }, aid2 { 1, 39, 23, 40, 28, 27, 44, 2, 2, 73, 74, 8 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 981, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F0783C000000000000000000000000000001820000003460C1 000000000060C00000001A00000800000F54B08003020800000600880228D28800000000200000 0008010000481114120021002250000580000F2103C8ECFCCF8000000000000000C00006000030 000180000C000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3R,5R,10R,13R,14S,17R)-14-hydroxy-3-[(2R,5R)-5-hydroxy-4-me thoxy-6-methyl-tetrahydropyran-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2 ,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carba ldehyde" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3R,5R,10R,13R,14S,17R)-14-hydroxy-3-[[(2R,5R)-5-hydroxy-4-m ethoxy-6-methyl-2-oxanyl]oxy]-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7 ,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxaldehyde" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3R,5R,10R,13R,14S,17R)-14-hydroxy-3-[(2R,5R)-5-hydroxy-4-me thoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8 ,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3R,5R,10R,13R,14S,17R)-3-[(2R,5R)-4-methoxy-6-methyl-5-oxid anyl-oxan-2-yl]oxy-13-methyl-14-oxidanyl-17-(5-oxidanylidene-2H-furan-3-yl)-1, 2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carb aldehyde" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "(3R,5R,10R,13R,14S,17R)-14-hydroxy-3-[(2R,5R)-5-hydroxy-4-me thoxy-6-methyl-tetrahydropyran-2-yl]oxy-17-(5-keto-2H-furan-3-yl)-13-methyl-1, 2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carb aldehyde" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C30H44O8/c1-17-27(33)24(35-3)14-26(37-17)38-20-6-10 -29(16-31)19(13-20)4-5-23-22(29)7-9-28(2)21(8-11-30(23,28)34)18-12-25(32)36-15 -18/h12,16-17,19-24,26-27,33-34H,4-11,13-15H2,1-3H3/t17?,19-,20-,21-,22?,23?,2 4?,26+,27-,28-,29-,30+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "BVEFMGIAGANFEG-BQKXQXJRSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 532303618, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C30H44O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 53266556, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C )C=O)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1[C@H](C(C[C@@H](O1)O[C@@H]2CC[C@]3([C@@H](C2)CCC4C3CC[C@] 5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C=O)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 532303618, 10, -6 } } }, count { heavy-atom 38, atom-chiral 12, atom-chiral-def 8, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }