tert-butyl 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]acetate

• ChemBase ID: 161856
• Molecular Formular: C47H53FN2O6
• Molecular Mass: 760.9319232
• Monoisotopic Mass: 760.38876565
• 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)Nc1ccccc1OCc1ccccc1
• 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)Nc2ccccc2OCc2ccccc2)OC(O1)(C)C
• InChI: InChI=1S/C47H53FN2O6/c1-31(2)43-42(45(52)49-38-20-14-15-21-39(38)53-30-32-16-10-8-11-17-32)41(33-18-12-9-13-19-33)44(34-22-24-35(48)25-23-34)50(43)27-26-36-28-37(55-47(6,7)54-36)29-40(51)56-46(3,4)5/h8-25,31,36-37H,26-30H2,1-7H3,(H,49,52)/t36-,37-/m1/s1
• InChIKey: VSSGOSXIVDYLJF-FZNHDDJXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 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]acetate
• IUPAC Traditional name: tert-butyl 2-[(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]acetate
• Synonyms: (4R,6R)-6-[2-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[[[2-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid; (6-{2-[3-(2-Benzyloxy-phenylcarbamoyl)-5-(4-fluoro-phenyl)-2-isopropyl-4-phenyl-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester

Database IDs

• CAS Number: 265989-39-7
• PubChem SID: 162255991
• PubChem CID: 10533158

CALCULATED PROPERTIES

• Acid pKa: 10.9550295
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 9.856225
• LogD (pH = 7.4): 9.856112
• Log P: 9.856227
• Molar Refractivity: 220.0559 cm^3
• Polarizability: 86.88294 Å^3
• Polar Surface Area: 88.02 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Yellow Foamy Solid

DETAILS

Toronto Research Chemicals - B287645

A intermediate for Atorvastin metabolites, a selective, competitive HMG-CoA reductase inhibitor. Atorvastin is the only drug in its class specfically indicated for lowering both elevated LDL-cholesterol and triglycerides in patients with hypercholesterol