sodium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxy-3-oxoheptanoate

• ChemBase ID: 175986
• Molecular Formular: C33H32FN2NaO5
• Molecular Mass: 578.6057532
• Monoisotopic Mass: 578.21929464
• SMILES: c1(c(n(c(c1C(=O)Nc1ccccc1)C(C)C)CCC(CC(=O)CC(=O)[O-])O)c1ccc(cc1)F)c1ccccc1.[Na+]
• Canonical SMILES: OC(CC(=O)CC(=O)[O-])CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.[Na+]
• InChI: InChI=1S/C33H33FN2O5.Na/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;/h3-16,21,26,37H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;+1/p-1
• InChIKey: PARJWPCKDZBDFQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxy-3-oxoheptanoate
• IUPAC Traditional name: sodium 7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-5-hydroxy-3-oxoheptanoate
• Synonyms: rac-3-Oxo Atorvastatin Sodium Salt

Database IDs

• PubChem SID: 164231896
• PubChem CID: 71751363

CALCULATED PROPERTIES

• Acid pKa: 4.1444874
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8080187
• LogD (pH = 7.4): 3.1089115
• Log P: 6.179376
• Molar Refractivity: 168.1028 cm^3
• Polarizability: 61.532124 Å^3
• Polar Surface Area: 111.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Pale Yellow Solid
• Melting Point: >162°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - O847150

A byproduct impurity of Atorvastatin calcium (A791750).