65553 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 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 1 1 1 1 2 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 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 11 55 23 58 24 25 59 6 9 11 26 7 13 27 8 15 28 12 14 20 10 18 21 16 19 29 12 30 31 32 16 33 34 17 24 35 17 36 37 38 39 40 41 22 42 43 23 44 45 46 47 48 49 50 51 23 52 53 54 25 56 57 1 1 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 1 1 1 1 1 1 5 6 9 11 26 1 1 6 5 13 7 27 2 1 7 6 8 15 28 1 1 8 7 14 12 20 2 1 9 5 18 10 21 2 1 10 9 19 16 29 2 1 11 1 12 5 30 2 1 14 8 24 17 35 2 1 23 2 19 22 54 1 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 5.3307 2.5357 8.5179 10.4749 6.1968 7.0628 7.9288 7.9288 5.2868 5.2787 6.1968 7.0628 7.0789 8.875 8.875 6.1808 9.4586 4.3599 4.3433 7.9288 5.2945 3.412 3.4037 9.1857 10.1642 6.9329 7.8022 8.0188 5.282 6.1968 7.4613 6.6643 7.2969 7.688 9.4875 8.624 9.4124 5.7835 6.5818 9.9195 9.9195 4.7681 3.97 3.946 4.7443 8.5488 7.9288 7.3088 5.9145 5.2993 4.6745 3.2075 2.8004 2.8686 5.3307 10.1848 10.778 2 11.0815 0.7792 -2.7732 2.2787 2.6912 -0.7208 -1.2208 -0.7208 0.2792 -1.2277 -2.2693 0.2792 0.7792 -2.2624 0.5839 -1.0256 -2.7901 -0.2208 -0.6636 -2.819 1.2792 -0.2277 -1.1916 -2.2765 1.5344 1.7406 -0.2958 -1.6402 -1.5661 -3.1193 0.8992 1.2541 1.2541 -2.8427 -2.1468 0.6801 -1.5925 -1.3348 -3.2661 -3.263 -0.6356 0.1939 -0.1969 -0.1816 -3.295 -3.2919 1.2792 1.8992 1.2792 -0.2325 0.3923 -0.2229 -0.6063 -1.2929 -1.9634 1.3992 1.121 1.6533 -2.4611 2.819 6 5 6 5 5 5 5 5 6 5 6 7 8 9 10 11 14 23 26 27 28 20 21 29 1 24 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 548 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 3 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371F07838000000000000000000000000000001800000003060C0000000000060C00000001A00000800000F14A0800202000000020008008010000200000000000000000140000000101200000000400004000000000188CCF0CF8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-3,11-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanyl-ethanone IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[(3R,5R,8S,9S,10S,11S,13S,14S,17S)-3,11-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-ethanone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C21H34O4/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/h12-17,19,22-24H,3-11H2,1-2H3/t12-,13-,14+,15+,16-,17+,19-,20+,21+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RHQQHZQUAMFINJ-DTDWNVJFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.9 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 350.24571 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C21H34O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 350.49226 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CCC(CC1CCC3C2C(CC4(C3CCC4C(=O)CO)C)O)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 77.8 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 350.24571 25 9 9 0 0 0 0 0 1 4