59499747 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 15 11 11 9 8 8 8 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 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 2 3 4 5 5 6 6 7 8 9 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 8 10 11 12 10 11 16 17 56 21 58 27 32 34 14 17 19 24 15 18 35 16 23 36 21 22 20 27 20 37 38 21 39 40 28 41 42 26 29 30 25 43 44 45 46 47 26 48 49 31 32 50 51 52 53 54 55 33 57 34 59 60 61 34 62 1 1 1 2 7 7 1 1 1 1 1 2 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 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 13 14 17 19 24 3 1 14 13 15 18 35 3 1 15 14 16 23 36 3 1 16 4 15 21 22 1 1 17 5 13 20 27 1 1 20 17 28 18 41 2 1 21 6 19 16 42 2 1 22 16 26 29 30 3 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 9.7538 10.461 11.3348 5.0182 8.0319 4.795 10.0622 9.8566 2 9.651 10.7485 8.759 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 7.4587 7.0664 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 2.492 4.0731 1.7848 -1.2089 0.2814 -0.4749 -0.4921 1.4973 -4.0272 3.4867 2.5948 2.3892 -0.9749 -1.9749 -2.4749 -1.9749 -0.6702 -2.2796 -0.4749 -1.4749 -0.9749 -2.4818 -3.5164 0.0251 -4.0442 -3.5234 -0.0838 -1.4749 -1.5394 -1.9177 -4.0731 0.9109 -2.4456 -3.5306 -2.5914 -2.7808 -2.8466 -2.5889 0 0 -2.0272 -0.3549 -4.0968 -3.4009 0.0251 0.6451 0.0251 -4.5201 -4.5171 -2.0949 -1.4749 -0.8549 -1.3319 -0.9552 -1.747 0.7414 -1.2978 0.1451 -4.6931 1.4686 0.741 -2.1294 3 3 3 6 6 5 5 3 13 14 15 16 17 20 21 22 24 18 23 4 5 28 6 29 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 984 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371E0783D32000000000000000000000000000180000000306080000000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;[2-[(9R,11S,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;[2-[(9R,11S,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;[2-[(9R,11S,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;[2-[(9R,11S,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;[2-[(9R,11S,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.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;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12-,15?,16?,17-,19?,20?,21-,22-;;/m0../s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 PLCQGRYPOISRTQ-KUCGRNNPSA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 516.130121 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C22H28FNa2O8P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 516.404624 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.[Na+].[Na+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@H]1CC2C3CCC4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)C.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 147 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 516.130121 34 8 4 4 0 0 0 0 3 6