20837813 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 60 61 62 8 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 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 26 26 11 56 12 57 23 60 25 61 26 62 7 11 13 20 8 15 27 9 16 28 10 12 29 14 19 22 17 23 13 30 31 32 18 21 33 17 34 35 18 36 37 38 39 40 41 24 42 43 44 45 46 25 47 48 49 50 51 26 52 25 53 54 55 58 59 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 1 1 1 1 1 1 1 1 6 7 11 13 20 1 1 7 6 15 8 27 2 1 8 7 9 16 28 1 1 9 8 10 12 29 1 1 10 9 19 14 22 2 1 11 1 6 17 23 1 1 12 2 13 9 30 2 1 14 10 21 18 33 2 1 23 3 11 26 52 3 1 25 4 21 24 55 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 60 61 62 8.5677 5.3307 9.5823 2.5357 11.4079 7.9288 7.9288 7.0628 6.1968 5.2868 8.875 6.1968 7.0628 5.2787 8.875 7.0789 9.4586 6.1808 4.3599 7.9288 4.3433 5.2945 9.6851 3.412 3.4037 10.5979 8.0188 7.8022 6.9329 6.1968 7.4613 6.6643 5.282 8.624 9.4124 7.2969 7.688 9.9195 9.9195 5.7835 6.5818 4.7681 3.97 8.5488 7.9288 7.3088 3.946 4.7443 5.9145 5.2993 4.6745 9.1191 3.2075 2.8004 3.4025 8.9833 5.3307 10.2503 11.0432 10.0845 2 11.9739 1.6807 0.9244 2.3102 -2.6279 1.4936 0.4244 -0.5756 -1.0756 -0.5756 -1.0824 0.7291 0.4244 0.9244 -2.124 -0.8803 -2.1171 -0.0756 -2.6449 -0.5184 1.4244 -2.6738 -0.0825 1.3155 -1.0463 -2.1313 0.9072 -1.4208 -1.4949 -0.1506 1.0444 1.3993 1.3993 -2.974 -1.4472 -1.1896 -2.6975 -2.0016 -0.4903 0.3391 -3.1208 -3.1178 -0.0517 -0.0363 1.4244 2.0444 1.4244 -3.1497 -3.1467 -0.0873 0.5375 -0.0777 1.5687 -0.461 -1.1477 -2.7513 2.1408 1.5444 0.3938 0.4757 2.6738 -2.3159 1.2404 5 6 5 6 5 6 5 5 3 6 6 7 8 9 10 11 12 14 23 25 20 27 28 29 22 1 2 33 3 4 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 555 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 5 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 00000371F07838000000000000000000000000000001800000003060C0000000000060C00000001A00000800000F54A08002020000000200000000000000000000000000000000000000011002000000004000050000010001C0E0F40F8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-[1,2-bis(oxidanyl)ethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 (3R,5R,8S,9S,10S,11S,13S,14S,17R)-17-(1,2-dihydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C21H36O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-18,22-26H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,17?,18-,19+,20+,21+/m1/s1 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 FFPUNPBUZDTHJI-YYRWAFOMSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 368.256274 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C21H36O5 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 368.50754 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(CO)O)O)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@@]4(C(CO)O)O)C)O)O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 101 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 368.256274 26 10 9 1 0 0 0 0 1 1