19688 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 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 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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 18 19 20 20 20 21 21 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 8 23 22 23 5 8 9 15 6 10 31 7 14 32 11 12 33 13 19 11 34 35 13 36 37 38 39 17 18 40 41 42 16 43 44 45 46 47 17 48 49 21 20 50 51 24 22 52 53 22 54 25 55 26 56 57 27 58 59 28 60 61 29 62 63 30 64 65 66 67 68 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 1 1 1 1 1 2 1 1 1 3 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 8 9 15 1 1 5 4 10 6 31 2 1 6 5 7 14 32 3 1 7 6 12 11 33 2 1 8 1 13 4 19 2 1 12 7 18 17 40 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 9.1493 2 10.165 7.3931 7.3931 6.5271 5.661 8.3393 6.5271 8.3393 5.661 4.751 8.9229 6.5431 7.3931 5.6451 4.743 3.8242 8.0319 2.8763 3.8076 2.868 10.0622 7.7246 10.8722 11.7851 12.5951 13.5079 14.318 15.2308 7.483 7.0664 6.3972 6.9256 6.1285 8.0883 8.8767 5.449 5.0504 4.7674 9.3838 9.3838 6.7612 7.1523 8.0131 7.3931 6.7731 5.2478 6.046 4.2324 3.4343 2.6718 2.2647 3.81 7.534 11.2198 10.427 11.4375 12.2303 12.9427 12.1498 13.1603 13.9532 14.6655 13.8727 14.9776 15.7968 15.484 1.0412 -2.9022 -0.3618 0.1501 -0.8499 -1.3499 -0.8499 0.4549 0.6501 -1.1546 0.1501 -1.3567 -0.3499 -2.3914 1.1501 -2.9191 -2.3983 -0.7926 1.4065 -1.3206 -2.948 -2.4055 0.6329 2.358 1.2193 0.811 1.3974 0.9891 1.5755 1.1671 -1.6951 -1.6557 -0.4249 1.1251 1.1251 -1.7215 -1.4638 0.7327 0.0425 -0.5069 -0.7646 0.0649 -2.9718 -2.2759 1.1501 1.7701 1.1501 -3.3951 -3.392 -0.326 -0.3106 -0.7353 -1.422 -3.568 2.948 1.7327 1.6508 0.2976 0.3795 1.9108 1.8288 0.4757 0.5576 2.0889 2.0069 0.6012 0.914 1.7331 5 6 3 6 5 5 4 5 6 7 8 12 15 31 14 33 1 40 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783000000000000000000000000000000180000000306080000000000060C00000001A00000000000F44808000020800000400C81AA0D2080800000020000000080100004800001200010002000004800008010388C8F08F8000000000000000800004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 heptanoic acid [(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(9S,10R,13S,14S,17R)-17-ethynyl-13-methyl-3-oxidanylidene-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 enanthic acid [(9S,10R,13S,14S,17R)-17-ethynyl-3-keto-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23?,24-,26-,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 APTGJECXMIKIET-NPQQHUBFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.28209507 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H38O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3C2CCC4=CC(=O)CC[C@H]34)C)C#C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 43.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 410.28209507 30 6 5 1 0 0 0 0 1 -1