2-[(4R,6R)-6-[2-(3-{[2-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-4-phenyl-2-(propan-2-yl)-1H-pyrrol-1-yl)ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid

• ChemBase ID: 161759
• Molecular Formular: C43H45FN2O6
• Molecular Mass: 704.8256032
• Monoisotopic Mass: 704.32616539
• 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)Nc1ccccc1OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2OCc2ccccc2)OC(O1)(C)C
• InChI: InChI=1S/C43H45FN2O6/c1-28(2)40-39(42(49)45-35-17-11-12-18-36(35)50-27-29-13-7-5-8-14-29)38(30-15-9-6-10-16-30)41(31-19-21-32(44)22-20-31)46(40)24-23-33-25-34(26-37(47)48)52-43(3,4)51-33/h5-22,28,33-34H,23-27H2,1-4H3,(H,45,49)(H,47,48)/t33-,34-/m1/s1
• InChIKey: KEBQAHMIZJGDQL-KKLWWLSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4R,6R)-6-[2-(3-{[2-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-4-phenyl-2-(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-(3-{[2-(benzyloxy)phenyl]carbamoyl}-5-(4-fluorophenyl)-2-isopropyl-4-phenylpyrrol-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-[(2-benzyloxyphenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid; 2-Benzyloxy Atorvastatin Acetonide

Database IDs

• PubChem SID: 162255894
• PubChem CID: 71313881

CALCULATED PROPERTIES

• Acid pKa: 4.3930783
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 7.518399
• LogD (pH = 7.4): 5.76293
• Log P: 8.656373
• Molar Refractivity: 201.4812 cm^3
• Polarizability: 79.247925 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B286155

Protected metabolite of Atorvastatin