69176070 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 20 17 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 1 1 1 1 3 4 2 5 2 2 3 3 3 3 6 7 7 8 8 9 10 11 12 13 15 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 26 27 27 27 28 29 30 30 30 31 31 31 32 32 33 33 34 34 35 35 67 10 12 13 14 18 19 58 23 60 29 34 36 65 66 16 19 21 26 17 20 37 18 25 38 23 24 22 29 22 39 40 23 41 42 30 43 44 28 31 32 27 45 46 47 48 49 28 50 51 33 34 52 53 54 55 56 57 35 59 36 61 62 63 36 64 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 15 16 19 21 26 1 1 16 15 20 17 37 2 1 17 16 18 25 38 1 1 18 6 17 23 24 1 1 19 7 15 22 29 1 1 22 19 30 20 43 2 1 23 8 21 18 44 2 1 24 18 28 31 32 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 0 6.5995 10.2973 6.8452 13.6904 5.5618 8.5755 5.3385 10.6057 10.4001 2.5435 10.1945 11.292 9.3026 7.9366 7.9366 7.0706 6.2046 8.8828 8.8828 7.0706 9.4664 6.2046 5.2946 7.0866 7.9366 6.1886 5.2865 9.6929 10.4664 4.9598 4.3677 4.3511 9.5901 3.4198 3.4115 8.0266 7.81 8.6318 9.4202 7.4691 6.6721 9.7482 6.2046 7.3047 7.6958 8.5566 7.9366 7.3166 5.7913 6.5896 10.4664 11.0864 10.4664 5.544 4.7522 4.3756 8.9911 4.3797 5.3385 4.3535 9.3192 8.9938 2.8865 10.6967 11.6555 7.5995 6.5608 0 9.7286 13.1217 6.5608 6.0277 7.518 6.7617 6.7445 8.7339 3.2094 10.7233 9.8314 9.6258 6.2617 5.2617 4.7617 5.2617 6.5664 4.957 6.7617 5.7617 6.2617 4.7548 3.7202 7.2617 3.1924 3.7132 7.1528 5.7617 5.6972 5.3189 3.1635 8.1475 4.791 3.706 4.4165 4.3424 4.3901 4.6477 7.2366 7.2366 5.2094 6.8817 3.1398 3.8357 7.2617 7.8817 7.2617 2.7165 2.7195 5.1417 5.7617 6.3817 5.9047 6.2814 5.4896 7.978 5.9388 7.3817 2.5435 8.7052 7.9776 5.1072 11.0869 9.3292 0 5 6 5 6 6 5 5 5 15 16 17 18 19 22 23 24 26 37 38 6 7 30 8 31 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 973 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 5 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 00000371E0783D32040008000000000000000000000180000000306080000000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;[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] dihydrogen phosphate;sodium;hydrochloride IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;[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] dihydrogen phosphate;sodium;hydrochloride IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;[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] dihydrogen phosphate;sodium;hydrochloride IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;[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] dihydrogen phosphate;sodium;hydrochloride IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 calcium;[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] dihydrogen phosphate;sodium;hydrochloride InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C22H30FO8P.Ca.ClH.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);;1H;;/t12-,15-,16-,17-,19-,20-,21-,22-;;;;/m0..../s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 JLMRXIXKZXRBQA-VKXDLWFVSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 594.08504 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C22H31CaClFNa2O8P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 594.959444 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].Cl.[Ca] 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.[Na].[Na].Cl.[Ca] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 141 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 594.08504 36 8 8 0 0 0 0 0 5 7