24944334 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 8 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 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 2 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 28 29 29 29 11 52 14 55 23 27 28 26 28 8 11 12 18 9 15 30 10 17 31 13 14 32 16 23 14 33 34 19 21 22 35 16 36 37 38 39 20 40 41 42 43 44 20 25 45 46 24 47 48 49 50 51 27 26 53 54 26 56 57 58 29 59 60 61 1 1 1 1 2 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 1 7 8 11 12 18 1 1 8 7 9 15 30 3 1 9 8 10 17 31 3 1 10 9 13 14 32 3 1 11 1 7 16 23 1 1 13 10 21 19 22 2 1 14 2 10 12 35 3 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 8.0319 4.795 9.0465 10.8722 2 11.8879 7.3931 7.3931 6.5271 5.661 8.3393 6.5271 4.751 5.661 8.3393 8.9229 6.5431 7.3931 4.743 5.6451 3.8242 4.7587 9.1493 2.8763 3.8076 2.868 10.0622 11.7851 12.5951 7.4587 7.0664 6.198 6.9256 6.1285 5.661 8.0883 8.8767 9.3838 9.3838 6.7612 7.1523 8.0131 7.3931 6.7731 5.2478 6.046 4.2324 3.4343 5.3787 4.7635 4.1388 8.4476 2.6718 2.2647 4.795 3.81 9.7146 10.5074 12.9586 13.0973 12.2315 1.8625 1.1062 2.492 1.6754 -2.4462 0.2723 0.6062 -0.3938 -0.8938 -0.3938 0.9109 1.1062 -0.9007 0.6062 -0.6986 0.1062 -1.9353 1.6062 -1.9423 -2.4631 -0.3366 0.0993 1.4973 -0.8645 -2.492 -1.9495 1.089 1.267 1.8534 -1.0103 -1.1997 -0.0838 1.5811 1.5811 1.2262 -1.2655 -1.0078 -0.3086 0.5209 -2.5157 -1.8198 1.6062 2.2262 1.6062 -2.939 -2.936 0.1301 0.1455 0.0945 0.7193 0.1041 2.3225 -0.2792 -0.9659 1.7262 -3.112 0.5756 0.6575 1.3512 2.217 2.3556 5 3 3 3 6 5 3 7 8 9 10 11 13 14 18 15 17 14 1 22 2 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 786 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F0783800000000000000000000000000000180000000306080000000000060C00000001A00000800000F54A080020208000006008802A0D20802000000200000000801400048001012000104024000058000080103C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(10<I>R</I>,13<I>S</I>,17<I>R</I>)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(10R,13S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-[(10R,13S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 acetic acid [2-[(10R,13S,17R)-11,17-dihydroxy-3-keto-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16?,17?,18?,20?,21-,22-,23-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ALEXXDVDDISNDU-IEVVGEFUSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.21988874 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H32O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(=O)C1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(=O)[C@]1(CCC2[C@@]1(CC(C3C2CCC4=CC(=O)CC[C@]34C)O)C)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 404.21988874 29 7 3 4 0 0 0 0 1 -1