tert-butyl 2-[(4S,6S)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate

• ChemBase ID: 160870
• Molecular Formular: C40H47FN2O5
• Molecular Mass: 654.8099832
• Monoisotopic Mass: 654.34690083
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H]1C[C@@H](CC(=O)OC(C)(C)C)OC(O1)(C)C)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)C[C@@H]1C[C@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C
• InChI: InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m0/s1
• InChIKey: NPPZOMYSGNZDKY-ACHIHNKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4S,6S)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• IUPAC Traditional name: tert-butyl 2-[(4S,6S)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4S,6S)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (3S,5S)-Atorvastatin Acetonide tert-Butyl Ester

Database IDs

• CAS Number: 472967-95-6
• PubChem SID: 162255005
• PubChem CID: 11556506

CALCULATED PROPERTIES

• Acid pKa: 11.82486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 8.289425
• LogD (pH = 7.4): 8.28941
• Log P: 8.289425
• Molar Refractivity: 188.9801 cm^3
• Polarizability: 74.76805 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 52-55°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A791770

An intermediate for the preparation of (3S,5S)-Atorvastatin.