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

• ChemBase ID: 160866
• Molecular Formular: C37H43FN2O5
• Molecular Mass: 614.7461232
• Monoisotopic Mass: 614.31560071
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)OC(C)(C)C)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C37H43FN2O5/c1-24(2)34-33(36(44)39-28-14-10-7-11-15-28)32(25-12-8-6-9-13-25)35(26-16-18-27(38)19-17-26)40(34)21-20-29(41)22-30(42)23-31(43)45-37(3,4)5/h6-19,24,29-30,41-42H,20-23H2,1-5H3,(H,39,44)/t29-,30-/m1/s1
• InChIKey: GCPKKGVOCBYRML-LOYHVIPDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 134395-00-9
• PubChem SID: 162255001
• PubChem CID: 11238911

CALCULATED PROPERTIES

• Acid pKa: 11.824291
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.5870004
• LogD (pH = 7.4): 6.586985
• Log P: 6.5870004
• Molar Refractivity: 176.7731 cm^3
• Polarizability: 69.82107 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-white to pale yellow solid
• Melting Point: 79-81°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A791740

An impurity arising in the synthesis of Atorvastatin.