tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

• ChemBase ID: 170251
• Molecular Formular: C37H43FN2O6
• Molecular Mass: 630.7455232
• Monoisotopic Mass: 630.31051533
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1O
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)OC(C)(C)C)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1O
• InChI: InChI=1S/C37H43FN2O6/c1-23(2)34-33(36(45)39-29-13-9-10-14-30(29)43)32(24-11-7-6-8-12-24)35(25-15-17-26(38)18-16-25)40(34)20-19-27(41)21-28(42)22-31(44)46-37(3,4)5/h6-18,23,27-28,41-43H,19-22H2,1-5H3,(H,39,45)/t27-,28-/m1/s1
• InChIKey: SPLSOBSINHEOSA-VSGBNLITSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-3-phenyl-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
• IUPAC Traditional name: tert-butyl (3R,5R)-7-[2-(4-fluorophenyl)-4-[(2-hydroxyphenyl)carbamoyl]-5-isopropyl-3-phenylpyrrol-1-yl]-3,5-dihydroxyheptanoate
• Synonyms: 2-Hydroxy Atorvastatin tert-Butyl Ester

Database IDs

• PubChem SID: 164226161
• PubChem CID: 71748896

CALCULATED PROPERTIES

• Polar Surface Area: 121.02 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false
• Acid pKa: 8.755879
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 6.283196
• LogD (pH = 7.4): 6.264847
• Log P: 6.2834353
• Molar Refractivity: 178.754 cm^3
• Polarizability: 70.414604 Å^3

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol.
• Apperance: Pale Yellow Solid

DETAILS

Toronto Research Chemicals - H828800

A derivative of Atorvastatin.