54420755 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 16 8 8 8 8 8 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 50 3 1 1 1 1 2 3 4 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 2 4 5 6 14 25 53 8 9 15 26 12 14 19 10 16 27 11 13 28 18 21 22 13 29 30 31 32 17 33 17 34 35 20 36 37 38 39 20 24 40 41 42 43 44 23 45 46 47 48 49 25 50 51 25 52 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 15 9 26 2 1 8 7 14 12 19 2 1 9 7 10 16 27 1 1 10 9 11 13 28 1 1 11 10 21 18 22 2 1 14 2 17 8 33 2 1 23 21 25 50 51 3 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 9.6285 8.65 2 10.607 9.4222 9.8347 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 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 2.5959 2.2647 3.81 10.7996 1.7906 1.5844 -2.7232 1.9968 2.7691 0.8121 -0.6709 0.3291 -1.1709 -0.6709 -1.1778 0.8291 0.3291 0.6338 -0.9756 -2.2124 -0.1709 -2.2194 1.3291 -2.7402 -0.6137 -0.1778 -1.1416 -2.7691 -2.2266 -1.5161 -1.5902 -0.2459 1.304 1.304 0.9117 0.2214 1.0732 -1.5425 -1.2849 -2.7928 -2.0969 -0.5856 0.2438 1.3291 1.9491 1.3291 -3.2161 -3.2131 -0.147 -0.1316 -0.1826 0.4422 -0.173 -0.3392 -1.243 -3.3891 2.5861 6 5 5 6 5 5 3 7 8 9 10 11 14 23 26 19 27 28 22 2 50 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 721 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E0783800400000000000000000000000000180000000306080000000000060C00000001A00000800000F14A080020200000000808802A052003000000020000000080100004800001200010000000004800008010388C8F08F8000000000000000800004000020000080000C000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 sulfuric acid [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-2-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 [(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxidanylidene-2-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 sulfuric acid [(8R,9S,10R,13S,14S,17S)-3-keto-10,13-dimethyl-2-tritio-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C19H28O5S/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(24-25(21,22)23)19(15,2)10-8-16(14)18/h11,14-17H,3-10H2,1-2H3,(H,21,22,23)/t14-,15-,16-,17-,18-,19-/m0/s1/i7T/t7?,14-,15-,16-,17-,18-,19- InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 WAQBISPOEAOCOG-TYJXAYROSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.173969 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C19H28O5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.495729 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=CC(=O)CCC34C SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 [3H]C1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4OS(=O)(=O)O)C)C Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 89 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 370.173969 25 7 6 1 0 0 0 1 1 5