10635 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 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 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 51 21 4 5 11 22 7 9 23 6 12 24 10 13 17 8 16 18 14 19 25 10 26 27 28 29 14 30 31 15 32 33 15 34 35 36 37 38 20 39 40 41 42 43 44 45 46 21 47 48 21 49 50 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 11 5 22 2 1 4 3 7 9 23 1 1 5 3 6 12 24 1 1 6 5 13 10 17 2 1 7 4 16 8 18 2 1 8 7 14 19 25 1 1 13 1 15 6 34 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 8.65 2 6.5271 5.661 7.3931 7.3931 4.751 4.743 5.661 6.5271 6.5431 8.3393 8.3393 5.6451 8.9229 3.8242 7.3931 4.7587 3.8076 2.8763 2.868 7.2664 6.3972 7.483 4.7463 5.449 5.0504 6.9256 6.1285 6.7612 7.1523 8.0883 8.8767 7.9018 5.2478 6.046 9.3838 9.3838 4.2324 3.4343 8.0131 7.3931 6.7731 5.3787 4.7635 4.1388 3.4103 4.2085 2.6718 2.2647 9.2566 2.1128 -2.1948 -0.6425 -0.1425 -0.1425 0.8575 -0.6493 -1.6909 0.8575 1.3575 -1.684 -0.4472 1.1623 -2.2117 0.3575 -0.0852 1.8575 0.3507 -2.2406 -0.6132 -1.6981 -1.0618 0.2825 -0.9877 -2.5409 1.4401 0.7499 1.8325 1.8325 -2.2644 -1.5685 -1.0141 -0.7564 1.6016 -2.6877 -2.6846 -0.0572 0.7723 0.3814 0.3968 1.8575 2.4775 1.8575 0.3459 0.9706 0.3554 -2.7166 -2.7135 -0.0279 -0.7146 2.2406 5 6 6 5 5 6 5 3 4 5 6 7 8 13 22 23 24 17 18 25 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07830000000000000000000000000000001800000003060C0000000000060C00000001A00000800000F14A0800202000000020008008010000000000000000000000100000000101200000000400004000000000188C8F08F8000000000000000800004000020000080000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-oxidanyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 NVKAWKQGWWIWPM-ABEVXSGRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.22458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C19H30O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.4403 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 37.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 290.22458 21 7 7 0 0 0 0 0 1 3