71680 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 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 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 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 24 25 25 16 23 56 24 25 57 6 7 11 26 8 13 27 9 16 28 12 14 20 10 18 21 15 19 29 15 30 31 17 24 32 17 33 34 16 35 36 37 38 39 40 22 41 42 23 43 44 45 46 47 48 49 50 23 51 52 53 25 54 55 2 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 5 6 7 11 26 3 1 6 5 8 13 27 1 1 7 5 9 16 28 1 1 8 6 12 14 20 3 1 9 7 10 18 21 3 1 10 9 15 19 29 1 1 12 8 17 24 32 3 1 23 2 19 22 53 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 5.3307 2.5357 8.5179 10.4749 7.0628 7.9288 6.1968 7.9288 5.2868 5.2787 7.0789 8.875 8.875 7.0628 6.1808 6.1968 9.4586 4.3599 4.3433 7.9288 5.2945 3.412 3.4037 9.1857 10.1642 7.8022 8.0188 6.9329 5.282 7.2969 7.688 9.7148 8.624 9.4124 7.4613 6.6643 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 10.1848 10.778 2 11.0815 0.7792 -2.7732 2.2787 2.6912 -1.2208 -0.7208 -0.7208 0.2792 -1.2277 -2.2693 -2.2624 0.5839 -1.0256 0.7792 -2.7901 0.2792 -0.2208 -0.6636 -2.819 1.2792 -0.2277 -1.1916 -2.2765 1.5344 1.7406 -1.6402 -1.5661 -0.2958 -3.1193 -2.8427 -2.1468 0.7158 -1.5925 -1.3348 1.2541 1.2541 -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 1.121 1.6533 -2.4611 2.819 3 6 6 3 3 6 3 6 5 6 7 8 9 10 12 23 26 27 28 20 21 29 32 2 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 586 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 2 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 00000371F07838000000000000000000000000000001800000003060C0000000000060C00000001A00000800000F14A0800202000000020008008010000200000000000000000140000000101200000000400004000000000188CAF0AF8000000000000000C000060000200001000008000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5S,9S,14S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5S,9S,14S)-3-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5S,9S,14S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5S,9S,14S)-10,13-dimethyl-3-oxidanyl-17-(2-oxidanylethanoyl)-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5S,9S,14S)-17-glycoloyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C21H32O4/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/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13+,14?,15-,16?,19+,20?,21?/m0/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 XWYBFXIUISNTQG-LBNMLWDKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.6 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 348.23006 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C21H32O4 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 348.47638 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CCC(CC1CCC3C2C(=O)CC4(C3CCC4C(=O)CO)C)O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CC[C@H](C[C@@H]1CCC3[C@@H]2C(=O)CC4([C@H]3CCC4C(=O)CO)C)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 348.23006 25 8 4 4 0 0 0 0 1 12