16752 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 9 8 8 8 8 8 8 7 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 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 2 2 3 3 4 5 5 6 7 8 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 21 22 23 24 24 24 25 25 25 26 26 27 27 28 28 29 29 31 32 32 33 33 34 34 35 36 12 13 58 17 60 23 28 31 30 31 35 36 10 13 15 20 11 14 37 12 19 38 17 18 16 23 16 39 40 17 41 42 24 43 44 22 25 26 21 45 46 47 48 49 22 50 51 27 28 52 53 54 55 56 57 29 59 30 61 62 63 30 64 32 33 34 35 65 36 66 67 68 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 9 10 13 15 20 1 1 10 9 14 11 37 2 1 11 10 12 19 38 1 1 12 1 11 17 18 1 1 13 2 9 16 23 1 1 16 13 14 24 43 1 1 17 3 15 12 44 2 1 18 12 22 25 26 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 5.0182 8.0319 4.795 10.0622 9.8566 2 8.8409 12.1839 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 9.0465 2.8763 2.868 9.7538 10.5638 10.461 11.4766 11.271 12.2867 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 5.2478 6.046 9.9229 10.5429 9.9229 5.0005 4.2087 3.832 8.4476 3.8361 4.795 3.81 8.7757 8.4502 2.343 9.895 11.5404 11.2073 12.8526 -1.5021 -0.0118 -0.7681 -0.7853 1.2041 -4.3204 2.6071 3.958 -1.2681 -2.2681 -2.7681 -2.2681 -0.9634 -2.5728 -0.7681 -1.7681 -1.2681 -2.775 -3.8096 -0.2681 -4.3374 -3.8166 -0.377 -1.7681 -1.8326 -2.2109 -4.3663 0.6177 -2.7388 -3.8238 2.1988 2.7852 3.7799 2.3769 4.3663 2.9632 -3.1133 -3.1874 -3.1397 -2.8821 -0.2932 -0.2932 -1.2158 -0.6481 -4.39 -3.6941 -0.2681 0.3519 -0.2681 -4.8133 -4.8103 -2.3881 -1.7681 -1.1481 -1.6251 -1.2484 -2.0402 0.4483 -1.591 -0.1481 -4.9863 1.1754 0.4479 -2.4226 4.033 1.7602 4.983 2.7101 8 8 5 6 5 6 6 6 5 5 8 8 8 8 8 8 9 10 11 12 13 16 17 18 32 32 33 34 35 36 20 37 38 1 2 24 3 25 33 34 35 36 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07A39000000000000000000000000000001800000003C6081000000000060C18000001F00000800000F54E19A063E8892081600A802B0F74C0282802035022008D821786CD8083672C0B59D86710865C001C8E987FCCCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] pyridine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-pyridinecarboxylic acid [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(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>R</I>)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pyridine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoranyl-10,13,16-trimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] pyridine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 isonicotinic acid [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-3-keto-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-keto-ethyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H32FNO6/c1-16-12-21-20-5-4-18-13-19(31)6-9-25(18,2)27(20,29)22(32)14-26(21,3)28(16,35)23(33)15-36-24(34)17-7-10-30-11-8-17/h6-11,13,16,20-22,32,35H,4-5,12,14-15H2,1-3H3/t16-,20+,21+,22+,25+,26+,27+,28+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BQTXJHAJMDGOFI-NJLPOHDGSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.22136590 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H32FNO6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COC(=O)C5=CC=NC=C5)O)C)O)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC=NC=C5)O)C)O)F)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 114 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 497.22136590 36 8 8 0 0 0 0 0 1 -1