5753 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 8 8 8 8 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 2 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 12 51 21 24 25 55 6 7 13 26 10 11 17 8 14 27 9 12 28 16 19 20 12 29 30 15 21 31 32 15 33 34 18 35 36 37 38 18 23 39 40 41 42 43 22 44 45 46 47 48 25 24 49 50 24 52 53 54 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 13 7 26 2 1 6 5 11 10 17 2 1 7 5 8 14 27 1 1 8 7 9 12 28 1 1 9 8 19 16 20 2 1 11 6 21 15 31 2 1 12 1 10 8 32 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 4.795 7.9821 2 9.9391 7.3931 7.3931 6.5271 5.661 4.751 6.5271 8.3393 5.661 8.3393 6.5431 8.9229 4.743 7.3931 5.6451 3.8242 4.7587 8.65 2.8763 3.8076 2.868 9.6285 7.483 7.2664 6.3972 6.9256 6.1285 7.9018 5.661 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 4.795 3.81 9.649 10.2423 10.5458 0.7792 2.2787 -2.7732 2.6912 -0.7208 0.2792 -1.2208 -0.7208 -1.2277 0.7792 0.5839 0.2792 -1.0256 -2.2624 -0.2208 -2.2693 1.2792 -2.7901 -0.6636 -0.2277 1.5344 -1.1916 -2.819 -2.2765 1.7406 -1.5661 -1.6402 -0.2958 1.2541 1.2541 1.0232 0.8992 -1.5925 -1.3348 -2.8427 -2.1468 -0.6356 0.1939 1.2792 1.8992 1.2792 -3.2661 -3.263 -0.1969 -0.1816 -0.2325 0.3923 -0.2229 -0.6063 -1.2929 1.3992 -3.439 1.121 1.6533 2.819 6 5 5 6 5 5 5 5 6 7 8 9 11 12 26 17 27 28 20 21 1 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 2 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 00000371E0783800000000000000000000000000000180000000306080000000000060C00000001A00000800000F14A080020200000002008802A052000200000020000000080140004800101200010000400004800008010388CCF0CF8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,11S,13S,14S,17S)-10,13-dimethyl-11-oxidanyl-17-(2-oxidanylethanoyl)-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (8S,9S,10R,11S,13S,14S,17S)-17-glycoloyl-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 OMFXVFTZEKFJBZ-HJTSIMOOSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 346.214409 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C21H30O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 346.4605 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 346.214409 25 7 7 0 0 0 0 0 1 20