91670 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 65 66 67 68 69 70 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 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 2 3 3 4 5 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 21 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 30 31 31 31 32 32 32 33 33 33 34 34 34 11 20 16 57 22 27 30 29 30 9 12 14 19 10 13 35 11 18 36 16 17 15 22 37 15 38 39 16 40 41 23 42 43 21 24 25 20 44 45 46 47 48 21 49 26 27 50 51 52 53 54 55 28 56 29 58 59 60 29 61 31 32 62 63 33 64 65 34 66 67 68 69 70 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 1 2 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 8 9 12 14 19 1 1 9 8 13 10 35 2 1 10 9 11 18 36 1 1 11 1 10 16 17 1 1 12 8 22 15 37 2 1 15 12 13 23 42 1 1 16 3 14 11 43 2 1 17 11 21 24 25 1 1 20 2 18 21 49 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 65 66 67 68 69 70 5.0182 5.6489 4.795 7.9821 9.9391 2 11.5855 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 8.65 9.9229 4.4163 3.8242 3.8076 9.6285 2.8763 2.868 10.9176 11.2283 12.2068 12.5175 13.496 7.483 7.2664 7.9018 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 9.649 10.2423 2.343 11.2077 10.6145 12.2274 12.8206 12.4969 11.9037 13.6238 14.1027 13.3681 -0.6652 -4.5005 0.0688 1.5683 1.9808 -3.4836 1.4427 -0.4312 -1.4312 -1.9312 -1.4312 -0.1265 -1.736 0.0688 -0.9312 -0.4312 -1.9381 -2.9727 0.5688 -3.5005 -2.9797 0.824 -0.9312 -0.9958 -1.374 -3.5294 1.0303 -1.9019 -2.9869 2.187 3.1375 3.3437 4.2942 4.5005 -2.2764 -2.3505 0.3129 -2.3029 -2.0452 0.5437 0.5437 -1.4835 0.1888 -3.5531 -2.8572 0.5688 1.1888 0.5688 -3.8115 -1.5512 -0.9312 -0.3112 -0.7882 -0.4115 -1.2033 -0.7541 0.6888 -4.1494 0.4106 0.9429 -1.5857 3.7572 3.2249 2.7241 3.2564 4.9139 4.3816 3.8938 4.6283 5.1071 5 6 5 6 5 6 5 5 6 8 9 10 11 12 15 16 17 20 19 35 36 1 22 23 3 24 2 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 943 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F0783980000000000000000000000000000180000000306080000000000060C00000001B00000800000F14A080020208000006008802A0D2080200000020000008080140004800101200010402400004800008018388CCF0CF8000000000000000C000060000300001000008000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] pentanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 pentanoic acid [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(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>R</I>,17<I>S</I>)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6<I>H</I>-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-bis(fluoranyl)-10,13,16-trimethyl-11-oxidanyl-3-oxidanylidene-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] pentanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 valeric acid [2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-3-keto-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H36F2O5/c1-5-6-7-23(33)34-14-21(31)24-15(2)10-17-18-12-20(28)19-11-16(30)8-9-26(19,4)27(18,29)22(32)13-25(17,24)3/h8-9,11,15,17-18,20,22,24,32H,5-7,10,12-14H2,1-4H3/t15-,17+,18+,20+,22+,24-,25+,26+,27+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HHJIUUAMYGBVSD-YTFFSALGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.25308057 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H36F2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(=O)OCC(=O)C1C(CC2C1(CC(C3(C2CC(C4=CC(=O)C=CC43C)F)F)O)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(=O)OCC(=O)[C@H]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 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 2021.10.14 478.25308057 34 9 9 0 0 0 0 0 1 -1