(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid

• ChemBase ID: 175987
• Molecular Formular: C33H33FN2O5
• Molecular Mass: 556.6239232
• Monoisotopic Mass: 556.23735039
• SMILES: c1(c(n(c(c1C(=O)Nc1ccccc1)C(C)C)CCC(=O)C[C@H](CC(=O)O)O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: O=C(C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C33H33FN2O5/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/h3-16,21,27,38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t27-/m1/s1
• InChIKey: HIWOZSQQGYAAGY-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid
• IUPAC Traditional name: (3R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid
• Synonyms: (γR)-2-(4-Fluorophenyl)-γ-hydroxy-5-(1-methylethyl)-δ-oxo-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid; 5-Oxo Atorvastatin

Database IDs

• PubChem SID: 164231897
• PubChem CID: 71751364

CALCULATED PROPERTIES

• Acid pKa: 4.216667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.749126
• LogD (pH = 7.4): 3.029988
• Log P: 6.0520506
• Molar Refractivity: 156.9495 cm^3
• Polarizability: 61.72171 Å^3
• Polar Surface Area: 108.63 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 73-74°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - O847155

Atorvastatin Derivative