PC-Compounds ::= { { id { id cid 441871 }, 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 }, element { 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, 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, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 34, 35, 36, 36, 37, 37, 39, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 44, 44 }, aid2 { 13, 66, 15, 67, 25, 35, 32, 37, 34, 38, 37, 42, 35, 38, 39, 83, 41, 86, 43, 87, 44, 88, 14, 15, 21, 18, 19, 26, 16, 22, 17, 20, 45, 24, 27, 28, 23, 29, 46, 20, 47, 48, 49, 50, 23, 51, 52, 25, 53, 54, 55, 56, 25, 31, 57, 58, 59, 60, 30, 61, 62, 63, 64, 65, 33, 34, 32, 68, 69, 32, 70, 71, 36, 72, 73, 40, 38, 74, 39, 75, 41, 76, 77, 78, 79, 43, 80, 43, 44, 81, 82, 84, 85 }, order { 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, double, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 15, bottom 14, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 13, top 18, bottom 19, below 26, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 2, top 16, bottom 13, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 15, top 17, bottom 20, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 16, top 27, bottom 24, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 14, top 29, bottom 23, below 46, parity counterclockwise, type tetrahedral }, tetrahedral { center 25, above 3, top 24, bottom 22, below 57, parity counterclockwise, type tetrahedral }, tetrahedral { center 32, above 4, top 30, bottom 31, below 71, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 4, top 39, bottom 6, below 75, parity counterclockwise, type tetrahedral }, tetrahedral { center 39, above 9, top 37, bottom 41, below 76, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 10, top 43, bottom 39, below 80, parity counterclockwise, type tetrahedral }, tetrahedral { center 42, above 6, top 43, bottom 44, below 81, parity clockwise, type tetrahedral }, tetrahedral { center 43, above 11, top 41, bottom 42, below 82, 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, 83, 84, 85, 86, 87, 88 }, conformers { { x { { 87497, 10, -4 }, { 87522, 10, -4 }, { 9562, 10, -3 }, { 68671, 10, -4 }, { 60674, 10, -4 }, { 5135, 10, -3 }, { 104164, 10, -4 }, { 4419, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 77643, 10, -4 }, { 68963, 10, -4 }, { 77681, 10, -4 }, { 6904, 10, -3 }, { 6892, 10, -3 }, { 71018, 10, -4 }, { 60322, 10, -4 }, { 60361, 10, -4 }, { 84987, 10, -4 }, { 86801, 10, -4 }, { 80901, 10, -4 }, { 7792, 10, -3 }, { 86921, 10, -4 }, { 60284, 10, -4 }, { 59421, 10, -4 }, { 60279, 10, -4 }, { 64311, 10, -4 }, { 59295, 10, -4 }, { 78046, 10, -4 }, { 68671, 10, -4 }, { 54534, 10, -4 }, { 67381, 10, -4 }, { 104241, 10, -4 }, { 47827, 10, -4 }, { 6001, 10, -3 }, { 50897, 10, -4 }, { 6001, 10, -3 }, { 11294, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 76385, 10, -4 }, { 73225, 10, -4 }, { 58179, 10, -4 }, { 54221, 10, -4 }, { 54251, 10, -4 }, { 58263, 10, -4 }, { 88661, 10, -4 }, { 9034, 10, -3 }, { 92921, 10, -4 }, { 88824, 10, -4 }, { 8679, 10, -3 }, { 7959, 10, -3 }, { 9226, 10, -3 }, { 63363, 10, -4 }, { 54902, 10, -4 }, { 57204, 10, -4 }, { 57398, 10, -4 }, { 533, 10, -2 }, { 634, 10, -2 }, { 54922, 10, -4 }, { 57158, 10, -4 }, { 91464, 10, -4 }, { 93357, 10, -4 }, { 53199, 10, -4 }, { 57137, 10, -4 }, { 83439, 10, -4 }, { 74046, 10, -4 }, { 5263, 10, -3 }, { 73442, 10, -4 }, { 41765, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 109881, 10, -4 }, { 118333, 10, -4 }, { 115998, 10, -4 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 45981, 10, -4 }, { 3403, 10, -3 }, { 2, 10, 0 } }, y { { 21172, 10, -4 }, { 14645, 10, -4 }, { -7512, 10, -4 }, { -34132, 10, -4 }, { 61914, 10, -4 }, { -34132, 10, -4 }, { 7555, 10, -4 }, { 67232, 10, -4 }, { -54132, 10, -4 }, { -64132, 10, -4 }, { -54132, 10, -4 }, { -39132, 10, -4 }, { 2287, 10, -3 }, { 27837, 10, -4 }, { 1287, 10, -3 }, { 7837, 10, -4 }, { -2579, 10, -4 }, { 37563, 10, -4 }, { 22804, 10, -4 }, { 12804, 10, -4 }, { 2957, 10, -3 }, { 7837, 10, -4 }, { 38632, 10, -4 }, { -7822, 10, -4 }, { -2579, 10, -4 }, { 32803, 10, -4 }, { -7822, 10, -4 }, { 2455, 10, -4 }, { 4498, 10, -3 }, { -18671, 10, -4 }, { -18671, 10, -4 }, { -24132, 10, -4 }, { 4288, 10, -3 }, { 54497, 10, -4 }, { -2445, 10, -4 }, { 50298, 10, -4 }, { -39132, 10, -4 }, { 59815, 10, -4 }, { -49132, 10, -4 }, { -7378, 10, -4 }, { -54132, 10, -4 }, { -39132, 10, -4 }, { -49132, 10, -4 }, { -34132, 10, -4 }, { 3559, 10, -4 }, { 43357, 10, -4 }, { 28621, 10, -4 }, { 21703, 10, -4 }, { 13857, 10, -4 }, { 6969, 10, -4 }, { 24575, 10, -4 }, { 32698, 10, -4 }, { 6847, 10, -4 }, { 13698, 10, -4 }, { 40572, 10, -4 }, { 44692, 10, -4 }, { 573, 10, -4 }, { 38185, 10, -4 }, { 35883, 10, -4 }, { 27422, 10, -4 }, { -1961, 10, -4 }, { -8812, 10, -4 }, { 7812, 10, -4 }, { 5575, 10, -4 }, { -2903, 10, -4 }, { 25937, 10, -4 }, { 12547, 10, -4 }, { -17539, 10, -4 }, { -24483, 10, -4 }, { -21729, 10, -4 }, { -27222, 10, -4 }, { 3698, 10, -3 }, { 55799, 10, -4 }, { 48996, 10, -4 }, { -32932, 10, -4 }, { -55332, 10, -4 }, { -12771, 10, -4 }, { -10437, 10, -4 }, { -1985, 10, -4 }, { -57232, 10, -4 }, { -32932, 10, -4 }, { -55332, 10, -4 }, { -60332, 10, -4 }, { -29382, 10, -4 }, { -29382, 10, -4 }, { -67232, 10, -4 }, { -60332, 10, -4 }, { -36032, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-up, wedge-up, wedge-down, wedge-up, wedge-up, wedge-up, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-up, wedge-down, wedge-up, wedge-up, wedge-down }, aid1 { 5, 5, 13, 14, 15, 16, 17, 18, 25, 29, 29, 32, 33, 36, 37, 39, 41, 42, 43 }, aid2 { 34, 38, 1, 26, 2, 45, 28, 29, 3, 33, 34, 4, 36, 38, 4, 9, 10, 44, 11 } } } } } }, 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 { 128, 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 12 }, { 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 6 }, { 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 6 }, { 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 '00000371F07C3C000000000000000000000000000001800000003460 81020000000060C00000001A00000800000F54B08003020800000600880220D208000008002020 000808000000481914020021002250000580000FA183C0E0FC0F8000000000000000C000061000 30800180000C000000'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 "[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimeth yl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) tetrahydropyran-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]ph enanthren-6-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 [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxo-3-pyra nyl)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2,3 ,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 "[(3S,6R,8S,9R,10R,13 R,14R,17R)-8,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl )-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(h ydroxymethyl)oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclop enta[a]phenanthren-6-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 "[(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-10,13-dimeth yl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl) oxan-2-yl]oxy-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6 -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 "[(3S,6R,8S,9R,10R,13R,14R,17R)-3-[(2R,3R,4S,5S,6R)-6-(hydr oxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-8,14-bis(oxidanyl) -17-(6-oxidanylidenepyran-3-yl)-2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopen ta[a]phenanthren-6-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 [(3S,6R,8S,9R,10R,13R,14R,17R)-8,14-dihydroxy-17-(6-ketopyran-3-yl)-10,13-dim ethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy -2,3,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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/C32H44O12/c1-16(34)42-21-13-31(39)23(8-10-30(3)19 (7-11-32(30,31)40)17-4-5-24(35)41-15-17)29(2)9-6-18(12-20(21)29)43-28-27(38)26 (37)25(36)22(14-33)44-28/h4-5,12,15,18-19,21-23,25-28,33,36-40H,6-11,13-14H2,1 -3H3/t18-,19+,21+,22+,23+,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LSMIOFMZNVEEBR-ICLSSMQGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -4, 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 "620.28327683" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C32H44O12" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "620.7" }, { 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)OC1CC2(C(CCC3(C2(CCC3C4=COC(=O)C=C4)O)C)C5(C1=CC(CC5 )OC6C(C(C(C(O6)CO)O)O)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 "CC(=O)O[C@@H]1C[C@@]2([C@H](CC[C@]3([C@@]2(CC[C@@H]3C4=COC (=O)C=C4)O)C)[C@@]5(C1=C[C@H](CC5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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 { 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 "620.28327683" } }, count { heavy-atom 44, 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 } } }