6918178 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 63 64 17 9 9 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 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 2 3 4 4 5 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 30 32 32 32 33 33 33 28 12 21 13 30 17 55 23 30 31 10 13 15 20 11 14 34 12 19 35 17 18 16 23 16 36 37 17 38 39 24 40 41 22 25 26 21 42 43 44 45 46 22 47 27 28 48 49 50 51 52 53 29 54 31 56 57 58 31 59 32 33 60 61 62 63 64 1 1 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 13 15 20 1 1 10 9 14 11 34 2 1 11 10 12 19 35 1 1 12 2 11 17 18 1 1 13 4 9 16 23 1 1 16 13 24 14 40 2 1 17 5 15 12 41 2 1 18 12 22 25 26 1 1 21 3 19 22 47 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 63 64 10.8722 5.0182 5.6489 8.0319 4.795 9.5576 9.1931 2 7.3931 7.3931 6.5271 5.661 8.3393 8.3393 6.5271 8.9229 5.661 4.751 6.5431 7.3931 5.6451 4.743 9.1493 9.9229 4.4163 3.8242 3.8076 10.0622 2.8763 8.2415 2.868 7.4996 6.548 7.483 7.2664 8.0883 8.8767 6.9256 6.1285 9.2046 5.661 6.7612 7.1523 8.0131 7.3931 6.7731 5.1087 9.9229 10.5429 9.9229 5.0005 4.2087 3.832 3.8361 4.795 3.81 9.7146 10.5074 2.343 7.9888 7.2094 6.3574 5.958 6.7385 1.6516 0.3484 -3.4869 1.8387 1.0824 2.3863 3.1238 -2.47 0.5824 -0.4176 -0.9176 -0.4176 0.8871 -0.7224 1.0824 0.0824 0.5824 -0.9245 -1.9591 1.5824 -2.4869 -1.9661 1.4735 0.0824 0.0178 -0.3604 -2.5158 1.0652 -0.8883 2.8165 -1.9733 3.4869 3.1795 -1.2629 -1.337 -1.2893 -1.0316 1.5573 1.5573 0.6347 1.2024 -2.5395 -1.8436 1.5824 2.2024 1.5824 -2.7979 -0.5376 0.0824 0.7024 0.2254 0.602 -0.1897 0.2595 1.7024 -3.1358 0.5518 0.6337 -0.5722 3.8678 4.0348 3.7695 2.989 2.5895 5 6 5 6 6 5 5 5 6 9 10 11 12 13 16 17 18 21 20 34 35 2 4 24 5 25 3 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 964 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783980040000000000000000000000000180000000306080000000000060C00000001B02000800000F57A080420208000006008802A0D20802000000200000080801400248401012010104024000048000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propanoic acid [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloro-1-oxoethyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6<I>S</I>,8<I>S</I>,9<I>R</I>,10<I>S</I>,11<I>S</I>,13<I>S</I>,14<I>S</I>,16<I>S</I>,17<I>R</I>)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloranylethanoyl)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 propionic acid [(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C25H31ClF2O5/c1-5-21(32)33-25(20(31)12-26)13(2)8-15-16-10-18(27)17-9-14(29)6-7-22(17,3)24(16,28)19(30)11-23(15,25)4/h6-7,9,13,15-16,18-19,30H,5,8,10-12H2,1-4H3/t13-,15-,16-,18-,19-,22-,23-,24-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BDSYKGHYMJNPAB-LICBFIPMSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 484.1828081 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C25H31ClF2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 485.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)OC1(C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)CCl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 80.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 484.1828081 33 9 9 0 0 0 0 0 1 -1