60148383 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 15 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 2 1 1 1 1 1 3 4 4 5 5 6 7 8 9 10 12 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 23 23 24 24 24 25 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 7 9 10 11 15 16 55 20 57 26 31 33 62 63 13 16 18 23 14 17 34 15 22 35 20 21 19 26 19 36 37 20 38 39 27 40 41 25 28 29 24 42 43 44 45 46 25 47 48 30 31 49 50 51 52 53 54 32 56 33 58 59 60 33 61 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 12 13 16 18 23 1 1 13 12 14 17 34 3 1 14 13 15 22 35 3 1 15 3 14 20 21 1 1 16 4 12 19 26 1 1 19 16 17 27 40 1 1 20 5 18 15 41 2 1 21 15 25 28 29 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 7.7538 4.3017 3.0182 6.0319 2.795 8.0622 7.8566 0 7.651 8.7485 6.759 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 5.4587 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 8.1532 9.112 7.1851 10.5782 3.4842 4.9745 4.2182 4.201 6.1904 0.6658 8.1798 7.2879 7.0823 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 2.1016 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 8.5433 6.7857 5 3 3 6 6 6 5 5 12 13 14 15 16 19 20 21 23 17 35 3 4 27 5 28 1 Compound Canonicalized 5 2012.05.21 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 4 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 00000371E0783D22000000000000000000000000000180000000306080000000000060C00000001B00000820000F54A080020200000003108842A0520082000000200000080801400048001012000100004000058000080183C8CCF0CF8000000000000000C00006000030000180000C000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;[2-[(9R,10S,11S,13S,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] dihydrogen phosphate IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;[2-[(9R,10S,11S,13S,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] dihydrogen phosphate IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;[2-[(9R,10S,11S,13S,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] dihydrogen phosphate IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;[2-[(9R,10S,11S,13S,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] dihydrogen phosphate IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 sodium;[2-[(9R,10S,11S,13S,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] dihydrogen phosphate InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C22H30FO8P.Na/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;+1/t12-,15?,16?,17+,19+,20+,21+,22+;/m1./s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 MQRFYYBWKRACSJ-AVWCCGLRSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 495.156002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C22H30FNaO8P+ Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 495.430734 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+] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@@H]1CC2C3CCC4=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+] 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 2012.11.26 495.156002 33 8 6 2 0 0 0 0 2 6