70270837 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 71 72 73 74 75 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 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 1 1 1 1 2 2 3 3 4 5 6 6 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 25 25 26 26 26 27 27 28 28 29 29 29 31 31 31 31 32 32 33 33 33 34 34 34 12 13 55 15 56 23 30 35 75 35 32 73 74 10 13 14 21 11 16 36 12 19 37 15 17 18 23 15 38 39 40 18 41 42 22 24 25 43 44 20 45 46 22 26 47 48 49 50 27 29 51 52 53 28 54 57 58 59 30 60 30 61 62 63 64 32 33 34 65 35 66 67 68 69 70 71 72 1 1 1 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 1 1 1 2 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 1 1 1 9 10 13 14 21 1 1 10 9 16 11 36 2 1 11 10 12 19 37 1 1 12 1 11 15 17 1 1 13 2 9 18 23 1 1 15 3 14 12 40 2 1 17 12 22 24 25 1 1 20 19 22 26 47 1 1 32 8 31 35 66 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 71 72 73 74 75 3.0182 6.0319 2.795 7.0465 0 2.582 3.448 4.3141 5.3931 5.3931 4.5271 3.661 6.3393 4.5271 3.661 6.3393 2.751 6.9229 4.5431 3.6451 5.3931 2.743 7.1493 2.4163 1.8242 3.6489 1.8076 0.8763 8.0622 0.8679 5.1801 4.3141 6.0461 5.1801 3.448 5.483 5.2664 4.9256 4.1285 3.661 6.0883 6.8767 7.3838 7.3838 4.7612 5.1523 3.1087 6.0131 5.3931 4.7731 3.0005 2.2087 1.832 1.8361 6.4476 2.795 3.0289 3.6513 4.2689 1.81 0.343 7.809 8.6281 8.3153 5.1801 3.7771 5.7361 6.5831 6.3561 5.8001 5.1801 4.5601 3.7771 4.851 2.0451 4.4553 5.9456 5.1892 6.5751 1.6369 9.918 11.418 8.918 4.6892 3.6892 3.1892 3.6892 4.994 5.1892 4.6892 3.3845 3.1824 4.1892 2.1477 1.62 5.6892 2.1408 5.5804 4.1247 3.7465 0.62 1.5911 3.2185 5.172 2.1336 10.418 9.918 9.918 11.418 10.418 2.844 2.7699 5.6642 5.6642 5.3092 2.8176 3.0753 3.7745 4.604 1.5673 2.2632 1.309 5.6892 6.3092 5.6892 4.3323 4.7089 3.9172 4.3664 6.4056 5.8092 0.6176 0 0.6224 0.9711 3.5347 4.6061 4.9189 5.738 9.798 9.608 9.3811 9.608 10.4549 11.418 12.038 11.418 8.608 8.608 10.228 5 6 5 6 6 5 5 6 6 9 10 11 12 13 15 17 20 32 21 36 37 1 2 3 24 26 8 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 878 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07A3900000000000000000000000000000180000000306080000000000060C00000001F00100800000F7CE180060208004002008802A0D20802000000200000080881C00048021012000100004000049000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2S)-2-amino-3-methyl-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2S)-2-amino-3-methylbutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (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>,17<I>R</I>)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2<I>S</I>)-2-amino-3-methylbutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2S)-2-amino-3-methylbutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-azanyl-3-methyl-butanoic acid;(6S,8S,9R,10S,11S,13S,14S,17R)-17-ethanoyl-9-fluoranyl-6,10,13-trimethyl-11,17-bis(oxidanyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one;(2S)-2-amino-3-methyl-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H29FO4.C5H11NO2/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19;1-3(2)4(6)5(7)8/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3;3-4H,6H2,1-2H3,(H,7,8)/t12-,15-,17-,18-,19-,20-,21-,22-;4-/m00/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GLFCVQGHLWFYFF-PVALCRRCSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.28396616 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H40FNO6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CC2C3CCC(C3(CC(C2(C4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O.CC(C)C(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O.CC(C)[C@@H](C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 493.28396616 35 9 9 0 0 0 0 0 2 -1