70664506 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 15 11 11 9 8 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 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 2 1 3 1 10 -1 11 -1 1 1 1 1 4 5 5 6 6 7 8 9 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 36 36 36 8 10 11 12 17 18 58 22 60 28 33 35 36 68 15 18 20 25 16 19 37 17 24 38 22 23 21 28 21 39 40 22 41 42 29 43 44 27 30 31 26 45 46 47 48 49 27 50 51 32 33 52 53 54 55 56 57 34 59 35 61 62 63 35 64 65 66 67 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 1 1 1 14 15 18 20 25 1 1 15 14 19 16 37 2 1 16 15 17 24 38 1 1 17 4 16 22 23 1 1 18 5 14 21 28 1 1 21 18 19 29 43 1 1 22 6 20 17 44 2 1 23 17 27 30 31 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 7.7538 8.461 9.3348 3.0182 6.0319 2.795 8.0622 7.8566 0 7.651 8.7485 6.759 4.2344 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 5.1004 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 5.4104 5.6374 4.7904 3.6975 7.1851 8.7662 6.4778 3.4842 4.9745 4.2182 4.201 6.1904 0.6658 8.1798 7.2879 7.0823 10.8369 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 11.3369 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 10.8 11.6469 11.8739 11.1469 5 6 5 6 6 6 5 5 14 15 16 17 18 21 22 23 25 37 38 4 5 29 6 30 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 964 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 3 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371F0783D32000000000000000000000000000180000000306080000000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;[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] phosphate;methanol IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;[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] phosphate;methanol IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;[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] phosphate;methanol IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;[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] phosphate;methanol IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 disodium;[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] phosphate;methanol InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C22H30FO8P.CH4O.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;1-2;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);2H,1H3;;/q;;2*+1/p-2/t12-,15+,16+,17+,19+,20+,21+,22+;;;/m1.../s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 BWYKDUQUZLRERA-PYHPNWRESA-L Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 548.156336 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C23H32FNa2O9P Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 548.446484 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.CO.[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.CO.[Na+].[Na+] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 167 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 548.156336 36 8 8 0 0 0 0 0 4 6