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1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 9 10 13 11 43 2 1 10 9 12 18 44 1 1 11 9 14 17 45 1 1 12 10 20 15 46 2 1 13 1 9 16 47 1 1 16 2 13 19 52 1 1 8 -1 5 17 19 11 2 1 28 26 63 29 32 31 2 1 1 5 255 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 9.5081 11.274 8.273 8.273 13.0205 5 8 13.0321 10.3959 9.5298 11.2619 9.5298 10.3798 11.2619 10.3959 11.2778 12.1719 8.5836 12.1799 8.5836 7 6.5 6.5 5.5 5.5 13.8807 5 13.8691 14.7293 4 14.7177 15.6011 3.5 3.5 15.5779 2.5 2.5 15.5664 2 16.4266 16.415 17.2983 11.1287 9.4399 11.9947 9.4399 9.8471 11.4739 11.8725 9.9973 10.7944 11.8142 12.7899 12.3935 9.5009 11.8097 6.81 6.81 5.19 14.49 14.0995 4.38 13.3286 14.1085 14.499 15.9048 16.1415 15.2973 3.81 3.81 16.1872 15.7967 2.19 2.19 15.0259 1.38 15.795 16.4078 17.035 17.6021 17.8388 16.9945 3.8622 4.8999 3.086 -0.4246 0.8276 3.0628 1.3307 1.8276 2.3307 1.8307 1.8307 0.8307 3.3722 0.8307 0.3307 3.9 2.3375 2.1354 3.3792 0.526 1.3307 2.1967 0.4647 2.1967 0.4647 0.3177 1.3307 -0.6823 -1.1923 3.0628 -2.1922 -0.7023 3.9288 2.1967 -2.7022 3.9288 2.1967 -3.7021 3.0628 -4.2121 -5.212 -3.7221 2.7614 2.6759 1.4 -0.0145 3.055 0.2481 0.9384 -0.1442 -0.1442 4.211 3.2684 3.9612 4.4821 5.212 2.7337 -0.0723 -0.0723 0.2029 0.8978 1.3307 -0.9861 -2.0775 -2.7723 -1.2428 -0.3985 -0.1618 4.4657 1.6598 -2.8169 -2.1221 4.4657 1.6598 -4.0059 3.0628 -5.2049 -5.832 -5.2192 -4.2626 -3.4184 -3.1816 6 6 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 12 13 16 21 21 22 23 24 25 30 30 33 34 36 37 43 44 45 46 1 2 22 23 24 25 27 27 33 34 36 37 39 39 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07F38000000000000000000000000000001600000003060C1800000000058C14000001E00040800000D1CA1900232C683100600A80325725000820800212200088801366C880D3632C4B19B867828E6C439C9E807BFDCF3CE8000000200000000C000060400308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-(3-phenoxyphenyl)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-(3-phenoxyphenyl)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>a</I><I>S</I>,5<I>a</I><I>R</I>,6<I>Z</I>,8<I>R</I>,9<I>S</I>,9<I>a</I><I>S</I>,9<I>b</I><I>S</I>)-6-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-(3-phenoxyphenyl)-4,5,5<I>a</I>,7,8,9,9<I>a</I>,9<I>b</I>-octahydro-3<I>a</I><I>H</I>-benzo[e]isoindole-1,3-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-dihydroxy-2-(3-phenoxyphenyl)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]imino-8,9-bis(oxidanyl)-2-(3-phenoxyphenyl)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benzo[e]isoindole-1,3-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3aS,5aR,6Z,8R,9S,9aS,9bS)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]oximino-8,9-dihydroxy-2-(3-phenoxyphenyl)-4,5,5a,7,8,9,9a,9b-octahydro-3aH-benz[e]isoindole-1,3-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C34H40N2O6/c1-21(2)9-7-10-22(3)17-18-41-35-28-20-29(37)32(38)30-26(28)15-16-27-31(30)34(40)36(33(27)39)23-11-8-14-25(19-23)42-24-12-5-4-6-13-24/h4-6,8-9,11-14,17,19,26-27,29-32,37-38H,7,10,15-16,18,20H2,1-3H3/b22-17+,35-28-/t26-,27-,29+,30-,31+,32+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IOKUDGNEANRFKV-UBDTYMALSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 572.28863700 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C34H40N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 572.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCCC(=CCON=C1CC(C(C2C1CCC3C2C(=O)N(C3=O)C4=CC(=CC=C4)OC5=CC=CC=C5)O)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=CCC/C(=C/CO/N=C\1/C[C@H]([C@H]([C@H]2[C@H]1CC[C@H]3[C@H]2C(=O)N(C3=O)C4=CC(=CC=C4)OC5=CC=CC=C5)O)O)/C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 109 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 572.28863700 42 6 6 0 2 2 0 0 1 -1