2-[(4R,6R)-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]acetic acid

• ChemBase ID: 160860
• Molecular Formular: C36H39FN2O5
• Molecular Mass: 598.7036632
• Monoisotopic Mass: 598.28430058
• SMILES: c1(c(c(n(c1C(C)C)CC[C@@H]1C[C@H](CC(=O)O)OC(O1)(C)C)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• Canonical SMILES: OC(=O)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/C36H39FN2O5/c1-23(2)33-32(35(42)38-27-13-9-6-10-14-27)31(24-11-7-5-8-12-24)34(25-15-17-26(37)18-16-25)39(33)20-19-28-21-29(22-30(40)41)44-36(3,4)43-28/h5-18,23,28-29H,19-22H2,1-4H3,(H,38,42)(H,40,41)/t28-,29-/m1/s1
• InChIKey: YFMKJVDVNPLQFO-FQLXRVMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R,6R)-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]acetic acid
• IUPAC Traditional name: [(4R,6R)-6-{2-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
• Synonyms: (4R,6R)-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; Atorvastatin Acetonide

Database IDs

• CAS Number: 581772-29-4
• PubChem SID: 162254995
• PubChem CID: 10974031

CALCULATED PROPERTIES

• Acid pKa: 4.3931813
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.951693
• LogD (pH = 7.4): 4.196306
• Log P: 7.0895715
• Molar Refractivity: 170.4054 cm^3
• Polarizability: 67.13413 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 73-75°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A791690

Protected Atorvastatin.