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

• ChemBase ID: 165574
• Molecular Formular: C33H35N2NaO5
• Molecular Mass: 562.63117
• Monoisotopic Mass: 562.24436651
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1.[Na+]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CCn1c(C(C)C)c(c(c1c1ccccc1)c1ccccc1)C(=O)Nc1ccccc1.[Na+]
• InChI: InChI=1S/C33H36N2O5.Na/c1-22(2)31-30(33(40)34-25-16-10-5-11-17-25)29(23-12-6-3-7-13-23)32(24-14-8-4-9-15-24)35(31)19-18-26(36)20-27(37)21-28(38)39;/h3-17,22,26-27,36-37H,18-21H2,1-2H3,(H,34,40)(H,38,39);/q;+1/p-1/t26-,27-;/m1./s1
• InChIKey: OLCQZYSDCODOLI-CNZCJKERSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162259707
• PubChem CID: 46780576

CALCULATED PROPERTIES

• Acid pKa: 4.3272896
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.045399
• LogD (pH = 7.4): 2.3014715
• Log P: 5.244445
• Molar Refractivity: 168.8191 cm^3
• Polarizability: 62.467342 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 192-194°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D229010

An Atorvastatin impurity in bulk drug and tablets.