PC-Compounds ::= { { id { id cid 16758035 }, 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 }, element { 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, 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, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 35, 35, 35, 36, 36, 37, 38, 38, 38, 39, 40, 40, 40, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 48, 48, 48, 49, 49, 49 }, aid2 { 12, 13, 10, 23, 17, 22, 27, 39, 29, 35, 34, 77, 34, 39, 11, 12, 16, 13, 14, 50, 17, 19, 20, 21, 15, 51, 52, 17, 18, 53, 18, 22, 54, 25, 55, 56, 57, 58, 59, 60, 61, 62, 24, 24, 26, 27, 28, 63, 29, 31, 30, 32, 34, 30, 33, 36, 64, 65, 66, 67, 68, 37, 69, 37, 38, 40, 41, 70, 71, 42, 72, 73, 43, 74, 75, 76, 44, 45, 46, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 47, 89, 48, 49, 90, 91, 92, 93, 94, 95 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, double, 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, double, double, double, single, single, single, single, single, single, double, single, single, single, 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, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 10, top 13, bottom 14, below 50, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 10, bottom 17, below 19, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 17, bottom 18, below 53, parity any, type tetrahedral }, tetrahedral { center 35, above 6, top 37, bottom 38, below 40, parity any, type tetrahedral }, planar { left 25, ltop 19, lbottom 63, right 28, rtop 32, rbottom 34, parity same, type planar } }, 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 }, conformers { { x { { 114875, 10, -4 }, { 100776, 10, -4 }, { 140753, 10, -4 }, { 100776, 10, -4 }, { 85513, 10, -4 }, { 69278, 10, -4 }, { 97537, 10, -4 }, { 114069, 10, -4 }, { 68192, 10, -4 }, { 108407, 10, -4 }, { 116038, 10, -4 }, { 116245, 10, -4 }, { 122512, 10, -4 }, { 12367, 10, -3 }, { 12367, 10, -3 }, { 108407, 10, -4 }, { 131128, 10, -4 }, { 116038, 10, -4 }, { 106488, 10, -4 }, { 129878, 10, -4 }, { 132376, 10, -4 }, { 100776, 10, -4 }, { 93144, 10, -4 }, { 93144, 10, -4 }, { 103504, 10, -4 }, { 85513, 10, -4 }, { 85513, 10, -4 }, { 110278, 10, -4 }, { 77882, 10, -4 }, { 77882, 10, -4 }, { 85513, 10, -4 }, { 120036, 10, -4 }, { 69278, 10, -4 }, { 107295, 10, -4 }, { 60236, 10, -4 }, { 76852, 10, -4 }, { 60236, 10, -4 }, { 50237, 10, -4 }, { 76853, 10, -4 }, { 55357, 10, -4 }, { 76852, 10, -4 }, { 45118, 10, -4 }, { 76853, 10, -4 }, { 68192, 10, -4 }, { 85513, 10, -4 }, { 35118, 10, -4 }, { 29999, 10, -4 }, { 2, 10, 0 }, { 34879, 10, -4 }, { 12206, 10, -3 }, { 129776, 10, -4 }, { 12579, 10, -3 }, { 128047, 10, -4 }, { 116038, 10, -4 }, { 100339, 10, -4 }, { 106202, 10, -4 }, { 134071, 10, -4 }, { 134445, 10, -4 }, { 125685, 10, -4 }, { 131359, 10, -4 }, { 138492, 10, -4 }, { 133394, 10, -4 }, { 97454, 10, -4 }, { 91619, 10, -4 }, { 87633, 10, -4 }, { 118679, 10, -4 }, { 126086, 10, -4 }, { 121393, 10, -4 }, { 69535, 10, -4 }, { 71483, 10, -4 }, { 5491, 10, -3 }, { 51398, 10, -4 }, { 44441, 10, -4 }, { 60768, 10, -4 }, { 52331, 10, -4 }, { 49945, 10, -4 }, { 95687, 10, -4 }, { 43956, 10, -4 }, { 50914, 10, -4 }, { 70653, 10, -4 }, { 76853, 10, -4 }, { 83053, 10, -4 }, { 71292, 10, -4 }, { 62823, 10, -4 }, { 65092, 10, -4 }, { 88613, 10, -4 }, { 90882, 10, -4 }, { 82413, 10, -4 }, { 32093, 10, -4 }, { 20086, 10, -4 }, { 13801, 10, -4 }, { 19914, 10, -4 }, { 29467, 10, -4 }, { 37904, 10, -4 }, { 4029, 10, -3 } }, y { { 16796, 10, -4 }, { -876, 10, -4 }, { 1445, 10, -4 }, { -285, 10, -2 }, { -285, 10, -2 }, { 343, 10, -4 }, { 37583, 10, -4 }, { 4275, 10, -3 }, { -285, 10, -2 }, { -5282, 10, -4 }, { -876, 10, -4 }, { 6761, 10, -4 }, { 9306, 10, -4 }, { -5282, 10, -4 }, { -14094, 10, -4 }, { -14094, 10, -4 }, { -1268, 10, -4 }, { -185, 10, -2 }, { 8949, 10, -4 }, { 16069, 10, -4 }, { 7665, 10, -4 }, { -185, 10, -2 }, { -5282, 10, -4 }, { -14094, 10, -4 }, { 18494, 10, -4 }, { -876, 10, -4 }, { -185, 10, -2 }, { 2585, 10, -3 }, { -5282, 10, -4 }, { -14094, 10, -4 }, { 9124, 10, -4 }, { 23661, 10, -4 }, { -19719, 10, -4 }, { 35394, 10, -4 }, { -4549, 10, -4 }, { 14124, 10, -4 }, { -14828, 10, -4 }, { -441, 10, -3 }, { -335, 10, -2 }, { 418, 10, -3 }, { 24124, 10, -4 }, { -13, 10, -1 }, { -435, 10, -2 }, { 29124, 10, -4 }, { 29124, 10, -4 }, { -12862, 10, -4 }, { -21452, 10, -4 }, { -21313, 10, -4 }, { -3018, 10, -3 }, { 6, 10, -2 }, { -6359, 10, -4 }, { 544, 10, -4 }, { -18485, 10, -4 }, { -247, 10, -2 }, { 8155, 10, -4 }, { 2756, 10, -4 }, { 11502, 10, -4 }, { 20262, 10, -4 }, { 20636, 10, -4 }, { 1549, 10, -4 }, { 6648, 10, -4 }, { 13781, 10, -4 }, { 1985, 10, -3 }, { 8047, 10, -4 }, { 1495, 10, -3 }, { 17612, 10, -4 }, { 22305, 10, -4 }, { 29711, 10, -4 }, { -25914, 10, -4 }, { 11024, 10, -4 }, { -18002, 10, -4 }, { 168, 10, -3 }, { -2209, 10, -4 }, { 7205, 10, -4 }, { 9592, 10, -4 }, { 1155, 10, -4 }, { 435, 10, -2 }, { -1909, 10, -3 }, { -15201, 10, -4 }, { -435, 10, -2 }, { -497, 10, -2 }, { -435, 10, -2 }, { 34493, 10, -4 }, { 32224, 10, -4 }, { 23754, 10, -4 }, { 23754, 10, -4 }, { 32224, 10, -4 }, { 34493, 10, -4 }, { -745, 10, -3 }, { -15114, 10, -4 }, { -21227, 10, -4 }, { -27513, 10, -4 }, { -33206, 10, -4 }, { -35592, 10, -4 }, { -27155, 10, -4 } }, style { annotation { wedge-down, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy }, aid1 { 10, 11, 12, 15, 23, 23, 24, 26, 27, 29, 35 }, aid2 { 2, 14, 19, 14, 24, 26, 27, 29, 30, 30, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 16, 10, 2 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 10 }, { 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 "2021.05.07" }, value binary '00000371F07C3C000000000000000000000000000001200000003440 81020480000000910000001A00000800000D44809800020E800006008802A0D208020208002420 000888014408C80D273684351E827B60A5E0150AB9878AEEFCEEA000020800080000C000061000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-4-[(2R)-12-acetoxy-8,21,21-trimethyl-5-(3-methylbut-2- enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15. 02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methyl-but-2-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-4-[(2R)-12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut- 2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,1 5.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methyl-2-butenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-4-[(2R)-12-acetyloxy-8,21,21-trimethyl-5 -(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyc lo[15.4.1.02,15.02,19.04,13.06,11] docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-4-[(2R)-12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut- 2-enyl)-8-(4-methylpent-3-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,1 5.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-4-[(2R)-12-acetyloxy-8,21,21-trimethyl-5-(3-methylbut- 2-enyl)-8-(4-methylpent-3-enyl)-14,18-bis(oxidanylidene)-3,7,20-trioxahexacycl o[15.4.1.02,15.02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methy l-but-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-4-[(2R)-12-acetoxy-14,18-diketo-8,21,21-trimethyl-5-(3 -methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3,7,20-trioxahexacyclo[15.4.1.02,15 .02,19.04,13.06,11]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methyl-but-2-enoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C40H46O9/c1-21(2)11-10-16-38(9)17-15-27-32(47-38) 26(13-12-22(3)4)34-30(33(27)46-24(6)41)31(42)28-19-25-20-29-37(7,8)49-39(35(25 )43,40(28,29)48-34)18-14-23(5)36(44)45/h11-12,14-15,17,19,25,29H,10,13,16,18,2 0H2,1-9H3,(H,44,45)/b23-14+/t25?,29?,38?,39?,40-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "REDMIYQFNIRTDF-WIKVJIRTSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 69, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "670.31418304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C40H46O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "670.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2OC(=O)C)C(=O)C4=CC5CC6C4(O3 )C(C5=O)(OC6(C)C)CC=C(C)C(=O)O)CC=C(C)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=CCCC1(C=CC2=C(O1)C(=C3C(=C2OC(=O)C)C(=O)C4=CC5CC6[C@]4 (O3)C(C5=O)(OC6(C)C)C/C=C(\C)/C(=O)O)CC=C(C)C)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 125, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "670.31418304" } }, count { heavy-atom 49, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }