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90 91 92 93 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 5 9 6 40 2 1 5 4 12 8 14 2 1 6 4 7 11 41 1 1 7 6 15 10 42 2 1 35 29 87 37 34 88 1 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 83 84 85 86 87 88 89 90 91 92 93 20.7974 14.1474 13.2872 19.5405 19.5405 18.6745 17.8084 18.6745 20.4867 17.8084 18.6905 20.4867 21.0703 19.5405 16.8984 17.7925 16.8904 15.9716 15.955 15.0237 15.0153 13.2833 12.4154 11.5513 10.6833 9.8192 8.9513 8.0872 7.2192 4.6116 3.7436 4.6154 3.7398 5.4834 6.3552 2.8718 5.4872 2.868 2 19.6304 19.4138 18.5445 19.073 18.2759 20.2357 21.0241 17.5964 17.1978 18.9085 19.2997 21.5312 21.5312 20.1605 19.5405 18.9205 17.3952 18.1934 15.9835 15.9574 14.4904 12.015 12.812 11.9516 11.1546 10.283 11.08 10.2196 9.4225 8.5509 9.348 8.4875 7.6905 6.8189 7.6159 4.8214 5.2225 3.5338 3.1326 4.4056 4.0044 3.9496 4.3507 5.6932 6.0943 2.662 2.2608 6.3575 4.9515 3.0778 3.4789 1.6921 1.4619 2.3079 5.1304 0.8228 2.3262 2.8752 3.8752 2.3752 2.8752 4.3752 2.5704 3.8752 1.3336 4.1799 3.3752 4.8752 2.3683 0.8059 1.3267 2.9324 0.777 2.4044 1.3195 1.3262 0.8295 1.3328 0.8362 1.3395 0.8428 1.3462 0.8495 -1.6404 -2.1371 -0.6405 -3.1371 -0.1438 1.3529 -3.6338 0.8562 -4.6337 -5.1304 2.0299 1.9558 3.3002 4.8501 4.8501 2.0035 2.2612 4.4578 3.7675 0.7532 1.4491 2.9604 3.7899 4.8752 5.4952 4.8752 0.3299 0.333 3.5523 0.157 2.7206 0.3561 0.353 1.8062 1.8093 0.3628 0.3597 1.8129 1.816 0.3694 0.3664 1.8196 1.8227 0.3761 0.373 -2.2239 -1.5351 -1.5537 -2.2424 -0.057 -0.7458 -3.7205 -3.0318 -0.7272 -0.0385 -3.0503 -3.7391 1.9728 1.1683 -5.2172 -4.5284 -4.5923 -5.4383 -5.6685 6 5 5 6 8 8 8 8 8 8 4 5 6 7 15 15 17 18 19 20 40 14 41 42 17 18 19 20 21 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 786 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07C30000000000000000000000000000001800000003060C0000000000060C10000001A00000000000F04809800320E800004008802A0D208000208002020000888010608880C263284311A823A20A4C01108A80788C8F08FA000010000100000C000060000200000000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-9-octadecenoic acid [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8<I>R</I>,9<I>S</I>,13<I>S</I>,14<I>S</I>)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-3-yl] (<I>Z</I>)-octadec-9-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,13S,14S)-13-methyl-17-oxidanylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-octadec-9-enoic acid [(8R,9S,13S,14S)-17-keto-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IMIPDPVHGGHVNH-YWVHRCQQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 10.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.40729558 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C36H54O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCCC=CCCCCCCCC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 43.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 534.40729558 39 4 4 0 1 1 0 0 1 -1