1.0 2016-09-30 23:14:31 UTC 2020-05-11 20:45:52 UTC BMDB0005006 BMDB05006 Atorvastatin (R-(R*,r*))-2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid 7-[2-(4-FLUORO-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoIC ACID Atorlip Atorpic Atorvastatina Atorvastatine Atorvastatinum Liprimar Lipitor Sortis (R-(R*,r*))-2-(4-fluorophenyl)-b,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate (R-(R*,r*))-2-(4-fluorophenyl)-b,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid (R-(R*,r*))-2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate (R-(R*,r*))-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate (R-(R*,r*))-2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid 7-[2-(4-FLUORO-phenyl)-5-isopropyl-3-phenyl-4-phenylcarbamoyl-pyrrol-1-yl]-3,5-dihydroxy-heptanoate Atorvastatin calcium hydrate (3R,5R)-7-(2-(4-Fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoic acid Atorvastatin calcium Atorvastatin calcium trihydrate Atorvastatin, calcium salt Liptonorm Atorvastatin calcium anhydrous (R-(R*,r*))-2-(4-fluorophenyl)-b,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoate (R-(R*,r*))-2-(4-fluorophenyl)-b,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-1H-pyrrole-1-heptanoic acid Atorvastatin acid Cardyl Anhydrous, atorvastatin calcium Calcium hydrate, atorvastatin Calcium trihydrate, atorvastatin Calcium, atorvastatin Hydrate, atorvastatin calcium Trihydrate, atorvastatin calcium Calcium anhydrous, atorvastatin Calcium salt atorvastatin C33H35FN2O5 558.6398 558.253000445 (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid atorvastatin 134523-00-5 CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 XUKUURHRXDUEBC-KAYWLYCHSA-N belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups. Organic compounds Organoheterocyclic compounds Pyrroles Substituted pyrroles Diphenylpyrroles Aromatic anilides Aryl fluorides Azacyclic compounds Beta hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Fluorobenzenes Halogenated fatty acids Heteroaromatic compounds Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Medium-chain hydroxy acids and derivatives Monocarboxylic acids and derivatives Organic oxides Organofluorides Organonitrogen compounds Organopnictogen compounds Pyrrole carboxamides Secondary alcohols Secondary carboxylic acid amides Vinylogous amides 2,3-diphenylpyrrole Alcohol Aromatic anilide Aromatic heteromonocyclic compound Aryl fluoride Aryl halide Azacycle Benzenoid Beta-hydroxy acid Carbonyl group Carboxamide group Carboxylic acid Carboxylic acid derivative Fatty acid Fatty acyl Fluorobenzene Halobenzene Halogenated fatty acid Heteroaromatic compound Heterocyclic fatty acid Hydrocarbon derivative Hydroxy acid Hydroxy fatty acid Medium-chain fatty acid Medium-chain hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organofluoride Organohalogen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyrrole-3-carboxamide Pyrrole-3-carboxylic acid or derivatives Secondary alcohol Secondary carboxylic acid amide Vinylogous amide Aromatic heteromonocyclic compounds aromatic amide dihydroxy monocarboxylic acid monofluorobenzenes pyrroles statin (synthetic) Solid melting_point 159.1 - 190.6 °C logp 4.24 ALOGPS logs -5.95 ALOGPS logp 5.39 ChemAxon pka_strongest_acidic 4.33 ChemAxon pka_strongest_basic -2.7 ChemAxon iupac (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid ChemAxon average_mass 558.6398 ChemAxon mono_mass 558.253000445 ChemAxon smiles CC(C)C1=C(C(=O)NC2=CC=CC=C2)C(=C(N1CC[C@@H](O)C[C@@H](O)CC(O)=O)C1=CC=C(F)C=C1)C1=CC=CC=C1 ChemAxon formula C33H35FN2O5 ChemAxon inchi InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1 ChemAxon inchikey XUKUURHRXDUEBC-KAYWLYCHSA-N ChemAxon polar_surface_area 111.79 ChemAxon refractivity 158.2 ChemAxon polarizability 59.45 ChemAxon rotatable_bond_count 12 ChemAxon acceptor_count 5 ChemAxon donor_count 4 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 0 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsMs 261873 Specdb::MsMs 261874 Specdb::MsMs 261875 Specdb::MsMs 281805 Specdb::MsMs 281806 Specdb::MsMs 281807 Specdb::MsMs 435396 Specdb::MsMs 435397 Specdb::MsMs 435398 Specdb::MsMs 435399 Specdb::MsMs 435400 Specdb::MsMs 436103 Specdb::MsMs 436104 Specdb::MsMs 436105 Specdb::MsMs 436106 Specdb::MsMs 436107 Specdb::MsMs 436108 Specdb::MsMs 436109 Specdb::MsMs 436110 Specdb::MsMs 436111 Specdb::MsMs 436112 Specdb::MsMs 436113 Specdb::MsMs 436114 Specdb::MsMs 436115 Specdb::MsMs 436116 Specdb::CMs 18638 Specdb::CMs 38833 Specdb::CMs 281959 Specdb::CMs 342868 Specdb::CMs 342869 Specdb::CMs 342870 Specdb::CMs 342871 Specdb::CMs 342872 Specdb::CMs 342873 Specdb::CMs 342874 Specdb::CMs 342875 Specdb::CMs 342876 Specdb::CMs 342877 Specdb::CMs 342878 Specdb::CMs 342879 Specdb::CMs 342880 Specdb::CMs 342881 Specdb::CMs 342882 Specdb::CMs 342883 Specdb::CMs 342884 Specdb::CMs 342885 Specdb::CMs 342886 Specdb::CMs 342887 Specdb::CMs 342888 Specdb::CMs 342889 Liver Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 Platelet Wishart DS, Feunang YD, Marcu A, Guo AC, Liang K, Vazquez-Fresno R, Sajed T, Johnson D, Li C, Karu N, Sayeeda Z, Lo E, Assempour N, Berjanskii M, Singhal S, Arndt D, Liang Y, Badran H, Grant J, Serra-Cayuela A, Liu Y, Mandal R, Neveu V, Pon A, Knox C, Wilson M, Manach C, Scalbert A: HMDB 4.0: the human metabolome database for 2018. Nucleic Acids Res. 2018 Jan 4;46(D1):D608-D617. doi: 10.1093/nar/gkx1089. 29140435 60823 C06834 39548 54810 FDB023579 DB01076 Atorvastatin 1136 Roth, Bruce David. Preparation of anticholesteremic (R-(R*R*))-2-(4-fluorophenyl)-b, d-dihydroxy-5-(1-methylethyl-3-phenyl-4((phenylamino)carbonyl)-1H-pyrrolyl-1-heptanoic acid, its lactone form and salts thereof. Eur. Pat. Appl. (1991), 18 pp. CODEN: EPXXDW EP 409281 A1 19910123 CAN 115:29107 AN 1991:429107