66604990 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 76 77 78 79 80 81 15 11 11 9 8 8 8 8 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 2 1 3 1 10 -1 11 -1 1 1 1 1 4 5 5 6 6 7 8 9 13 13 14 15 15 15 16 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 38 38 38 38 39 39 40 40 40 41 41 41 8 10 11 12 19 20 64 24 66 30 35 37 42 81 42 39 79 80 17 20 22 27 18 21 43 19 26 44 24 25 23 30 23 45 46 24 47 48 31 49 50 29 32 33 28 51 52 53 54 55 29 56 57 34 35 58 59 60 61 62 63 36 65 37 67 68 69 37 70 39 40 41 71 42 72 73 74 75 76 77 78 1 1 1 2 1 1 1 1 1 2 1 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 17 20 22 27 1 1 17 16 21 18 43 2 1 18 17 19 26 44 1 1 19 4 18 24 25 1 1 20 5 16 23 30 1 1 23 20 31 21 49 2 1 24 6 22 19 50 2 1 25 19 29 32 33 1 1 39 15 38 42 72 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 76 77 78 79 80 81 7.7538 8.461 9.3348 3.0182 6.0319 2.795 8.0622 7.8566 0 7.651 8.7485 6.759 2.9354 3.8014 4.6674 5.3931 5.3931 4.5271 3.661 6.3393 6.3393 4.5271 6.9229 3.661 2.751 4.5431 5.3931 3.6451 2.743 7.1493 7.9229 2.4163 1.8242 1.8076 7.0465 0.8763 0.8679 5.5334 4.6674 6.3995 5.5334 3.8014 5.483 5.2664 6.0883 6.8767 4.9256 4.1285 7.2046 3.661 4.7612 5.1523 6.0131 5.3931 4.7731 3.2478 4.046 7.9229 8.5429 7.9229 3.0005 2.2087 1.832 6.4476 1.8361 2.795 1.81 6.7757 6.4502 0.343 4.9965 5.2044 6.0895 6.9364 6.7095 6.1534 5.5334 4.9134 4.1305 5.2044 2.3984 7.1851 8.7662 6.4778 3.4842 4.9745 4.2182 4.201 6.1904 0.6658 8.1798 7.2879 7.0823 12.1052 13.6052 11.1052 3.7182 2.7182 2.2182 2.7182 4.0229 2.4134 4.2182 3.2182 3.7182 2.2113 1.1767 4.7182 0.6489 1.1697 4.6093 3.2182 3.1536 2.7754 0.62 5.604 2.2475 1.1625 12.6052 12.1052 12.1052 13.6052 12.6052 1.8729 1.7988 1.8465 2.1042 4.6931 4.6931 2.6659 4.3382 0.5963 1.2922 4.7182 5.3382 4.7182 0.1729 0.176 2.5982 3.2182 3.8382 3.3612 3.7378 2.9461 5.4345 3.3953 4.8382 0 6.1617 5.4341 2.5636 12.9152 11.7952 11.5682 11.7952 12.6421 13.6052 14.2252 13.6052 10.7952 10.7952 12.4152 5 6 5 6 6 5 5 5 6 16 17 18 19 20 23 24 25 39 27 43 44 4 5 31 6 32 15 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 1050 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 4 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371F07A3D32000000000000000000000000000180000000306080000000000060C00000001F00100820000F7CE180060208004003108842A0D20882000000200000080881C00048021012000100004000059000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;(2S)-2-amino-3-methyl-butanoic acid;[2-[(8S,9R,10S,11S,13S,14S,16S,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] phosphate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;(2S)-2-amino-3-methylbutanoic acid;[2-[(8S,9R,10S,11S,13S,14S,16S,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] phosphate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;(2S)-2-amino-3-methylbutanoic acid;[2-[(8S,9R,10S,11S,13S,14S,16S,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] phosphate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;(2S)-2-azanyl-3-methyl-butanoic acid;[2-[(8S,9R,10S,11S,13S,14S,16S,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] phosphate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;(2S)-2-amino-3-methyl-butyric acid;[2-[(8S,9R,10S,11S,13S,14S,16S,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] phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C22H30FO8P.C5H11NO2.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;1-3(2)4(6)5(7)8;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);3-4H,6H2,1-2H3,(H,7,8);;/q;;2*+1/p-2/t12-,15-,16-,17-,19-,20-,21-,22-;4-;;/m00../s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 IJVVSDGTFSKAMD-MJWLGJRMSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 633.2091 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C27H39FNNa2O10P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 633.550964 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.CC(C)C(C(=O)O)N.[Na+].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 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)COP(=O)([O-])[O-])O)C)O)F)C.CC(C)[C@@H](C(=O)O)N.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 210 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 633.2091 42 9 9 0 0 0 0 0 4 6