sodium (3R,5R)-7-[2-(2-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

• ChemBase ID: 169081
• Molecular Formular: C33H34FN2NaO5
• Molecular Mass: 580.6216332
• Monoisotopic Mass: 580.2349447
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1c(cccc1)F)c1ccccc1)C(=O)Nc1ccccc1.[Na+]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccccc1F)c1ccccc1)C(=O)Nc1ccccc1.[Na+]
• InChI: InChI=1S/C33H35FN2O5.Na/c1-21(2)31-30(33(41)35-23-13-7-4-8-14-23)29(22-11-5-3-6-12-22)32(26-15-9-10-16-27(26)34)36(31)18-17-24(37)19-25(38)20-28(39)40;/h3-16,21,24-25,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1/t24-,25-;/m1./s1
• InChIKey: OHLHCGUMZPROSF-JIMLSGQQSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3R,5R)-7-[2-(2-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
• IUPAC Traditional name: sodium (3R,5R)-7-[2-(2-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate
• Synonyms: (βR,δR)-2-(2-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Sodium Salt; 2-Fluoro Atorvastatin Sodium Salt

Database IDs

• PubChem SID: 162263213
• PubChem CID: 71316808

CALCULATED PROPERTIES

• Acid pKa: 4.3154516
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.1770515
• LogD (pH = 7.4): 2.4354405
• Log P: 5.387147
• Molar Refractivity: 169.0355 cm^3
• Polarizability: 62.088245 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - F587900

Atorvastatin (A791750) impurity.