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 7.2664 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 -1.7692 -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 32 33 1 40 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371F0783000000000000000000000000000000180000000306080000000000060C00000001A00000000000F44808000020800000400C81AA0D2080800000020000000080100004800001200010002000004800008010388C8F08F8000000000000000800004000020000180000C000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(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 2.1.0 LexiChem openeye.com 2012.02.08 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 Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(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 2.1.0 LexiChem openeye.com 2012.02.08 [(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 2.1.0 LexiChem openeye.com 2012.02.08 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 1.0.4 InChI nist.gov 2012.02.08 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 1.0.4 InChI nist.gov 2012.02.08 APTGJECXMIKIET-NPQQHUBFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 410.282095 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C27H38O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 410.58882 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCCCC(=O)OC1(CCC2C1(CCC3C2CCC4=CC(=O)CCC34)C)C#C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 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 3.396 Cactvs xemistry.com 2012.02.08 43.4 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 410.282095 30 6 5 1 0 0 0 0 1 8