9416 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 23 22 23 5 6 12 30 9 11 16 7 13 31 8 10 32 15 18 19 10 33 34 35 36 14 37 14 38 39 17 40 41 42 43 17 21 44 45 46 47 48 20 49 50 51 52 53 22 54 55 22 56 24 25 57 58 26 59 60 27 61 62 28 63 64 29 65 66 67 68 69 1 1 2 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 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 4 5 12 6 30 2 1 5 4 11 9 16 2 1 6 4 7 13 31 1 1 7 6 8 10 32 1 1 8 7 18 15 19 2 1 11 1 14 5 37 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 8.65 2 10.2963 7.3931 7.3931 6.5271 5.661 4.751 6.5271 5.661 8.3393 8.3393 6.5431 8.9229 4.743 7.3931 5.6451 3.8242 4.7587 2.8763 3.8076 2.868 9.6285 9.9391 10.9176 11.2283 12.2068 12.5175 13.496 7.483 7.2664 6.3972 6.9256 6.1285 5.449 5.0504 7.9018 8.0883 8.8767 6.7612 7.1523 9.3838 9.3838 8.0131 7.3931 6.7731 5.2478 6.046 4.2324 3.4343 5.3787 4.7635 4.1388 2.6718 2.2647 3.81 9.9186 9.3253 10.9382 11.5315 11.2077 10.6145 12.2274 12.8206 12.4969 11.9037 13.6238 14.1027 13.3681 0.3385 -3.9691 -0.1996 -1.9168 -0.9168 -2.4168 -1.9168 -2.4236 -0.4168 -0.9168 -0.612 -2.2215 -3.4583 -1.4168 -3.4652 0.0832 -3.986 -1.8595 -1.4236 -2.3875 -4.0149 -3.4724 0.5447 1.4952 1.7014 2.652 2.8582 3.8087 4.0149 -2.762 -2.8361 -1.4918 0.0582 0.0582 -0.3342 -1.0244 -0.1727 -2.7884 -2.5307 -4.0387 -3.3428 -1.8315 -1.002 0.0832 0.7032 0.0832 -4.462 -4.4589 -1.3929 -1.3775 -1.4284 -0.8037 -1.4188 -1.8022 -2.4888 -4.6349 2.1149 1.5826 1.0818 1.6141 3.2716 2.7393 2.2385 2.7708 4.4284 3.8961 3.4083 4.1428 4.6216 6 5 5 6 5 5 4 5 6 7 8 11 30 16 31 32 19 1 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 679 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783000000000000000000000000000000180000000306080000000000060C00000001A00000000000F14A080020208000004008802A0D2080000000020000000080100004800001200010002000004800008010388C8F08F8000000000000000800004000020000080000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 heptanoic acid [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-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>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>S</I>)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidanylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 enanthic acid [(8R,9S,10R,13S,14S,17S)-3-keto-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H40O3/c1-4-5-6-7-8-24(28)29-23-12-11-21-20-10-9-18-17-19(27)13-15-25(18,2)22(20)14-16-26(21,23)3/h17,20-23H,4-16H2,1-3H3/t20-,21-,22-,23-,25-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VOCBWIIFXDYGNZ-IXKNJLPQSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.29774513 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H40O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 400.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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 2021.10.14 400.29774513 29 6 6 0 0 0 0 0 1 5