5865 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 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 2 3 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 20 21 21 21 22 22 23 23 24 24 25 25 10 47 16 20 24 52 26 7 10 12 17 8 11 27 9 15 28 14 16 29 13 20 13 30 31 16 32 33 34 35 19 21 22 18 36 37 38 39 40 19 41 42 23 24 43 44 45 25 46 26 48 49 50 26 51 1 1 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 6 7 10 12 17 1 1 7 6 11 8 27 2 1 8 7 9 15 28 1 1 9 8 14 16 29 1 1 10 1 6 13 20 1 1 14 9 19 21 22 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 8.0319 4.795 9.0465 10.8722 2 7.3931 7.3931 6.5271 5.661 8.3393 8.3393 6.5271 8.9229 4.751 6.5431 5.661 7.3931 5.6451 4.743 9.1493 4.7587 3.8242 3.8076 10.0622 2.8763 2.868 7.483 7.2664 6.3972 8.0883 8.8767 6.9256 6.1285 9.3838 9.3838 6.7612 7.1523 8.0131 7.3931 6.7731 5.2478 6.046 5.3787 4.7635 4.1388 3.8361 8.4476 3.81 9.7146 10.5074 2.343 11.4382 1.8625 1.1062 2.492 1.6754 -2.4462 0.6062 -0.3938 -0.8938 -0.3938 0.9109 -0.6986 1.1062 0.1062 -0.9007 -1.9353 0.6062 1.6062 -2.4631 -1.9423 1.4973 0.0993 -0.3366 -2.492 1.089 -0.8645 -1.9495 -1.239 -1.3131 0.0312 -1.2655 -1.0078 1.5811 1.5811 -0.3086 0.5209 -2.5157 -1.8198 1.6062 2.2262 1.6062 -2.939 -2.936 0.0945 0.7193 0.1041 0.2833 2.3225 -3.112 0.5756 0.6575 -0.5483 1.4222 5 6 5 6 6 5 6 7 8 9 10 14 17 27 28 29 1 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 764 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000180000000306080000000000060C00000001A00000800000F44A080020200000002008802A05200020000002000000808014000480010120001000040000580000801838ACAF0AF8000000000000000800004000020000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxy-1-oxoethyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>S</I>,14<I>S</I>,17<I>R</I>)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8S,9S,10R,13S,14S,17R)-10,13-dimethyl-17-oxidanyl-17-(2-oxidanylethanoyl)-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H26O5/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/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XOFYZVNMUHMLCC-ZPOLXVRWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.17802393 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 358.17802393 26 6 6 0 0 0 0 0 1 -1