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

• ChemBase ID: 169224
• Molecular Formular: C40H47FN2O6
• Molecular Mass: 670.8093832
• Monoisotopic Mass: 670.34181545
• 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)Nc1ccc(cc1)O
• 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)Nc2ccc(cc2)O)OC(O1)(C)C
• InChI: InChI=1S/C40H47FN2O6/c1-25(2)36-35(38(46)42-29-17-19-30(44)20-18-29)34(26-11-9-8-10-12-26)37(27-13-15-28(41)16-14-27)43(36)22-21-31-23-32(48-40(6,7)47-31)24-33(45)49-39(3,4)5/h8-20,25,31-32,44H,21-24H2,1-7H3,(H,42,46)/t31-,32-/m1/s1
• InChIKey: AQMFQOCFGPMVGX-ROJLCIKYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-[(4R,6R)-6-{2-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-3-phenyl-5-(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-[2-(4-fluorophenyl)-4-[(4-hydroxyphenyl)carbamoyl]-5-isopropyl-3-phenylpyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• Synonyms: (4R,6R)-6-[2-[2-(4-Fluorophenyl)-4-[[(4-hydroxyphenyl)amino]carbonyl]-5-(1-methylethyl)-3-phenyl-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester; (6-{2-[2-(4-Fluoro-phenyl)-4-(4-hydroxy-phenylcarbamoyl)-5-isopropyl-3-phenyl-pyrrol-1-yl]-ethyl}-2,2-dimethyl-[1,3]-dioxane-4-yl)-acetic Acid, tert-Butyl Ester

Database IDs

• CAS Number: 265989-36-4
• PubChem SID: 162263356
• PubChem CID: 10580322

CALCULATED PROPERTIES

• Acid pKa: 9.433053
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 7.9858093
• LogD (pH = 7.4): 7.9818783
• Log P: 7.98586
• Molar Refractivity: 190.961 cm^3
• Polarizability: 75.357285 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F595717

An intermediate of the metabolite of Atorvastin, 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 hyperchole