prop-2-en-1-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate

• ChemBase ID: 160863
• Molecular Formular: C36H39FN2O5
• Molecular Mass: 598.7036632
• Monoisotopic Mass: 598.28430058
• SMILES: c1(c(n(c(c1C(=O)Nc1ccccc1)C(C)C)CC[C@H](C[C@H](CC(=O)OCC=C)O)O)c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: C=CCOC(=O)C[C@@H](C[C@@H](CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1)O)O
• InChI: InChI=1S/C36H39FN2O5/c1-4-21-44-31(42)23-30(41)22-29(40)19-20-39-34(24(2)3)33(36(43)38-28-13-9-6-10-14-28)32(25-11-7-5-8-12-25)35(39)26-15-17-27(37)18-16-26/h4-18,24,29-30,40-41H,1,19-23H2,2-3H3,(H,38,43)/t29-,30-/m1/s1
• InChIKey: UCJZSDSELLJXGC-LOYHVIPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl (3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoate
• IUPAC Traditional name: prop-2-en-1-yl (3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanoate
• Synonyms: 2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid 2-Propenyl Ester; (βR,δR)-2-(4-Fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid 2-Propen-1-yl Ester; Atorvastatin Allyl Ester

Database IDs

• CAS Number: 915092-85-2
• PubChem SID: 162254998
• PubChem CID: 70651915

CALCULATED PROPERTIES

• Acid pKa: 11.824291
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.2642903
• LogD (pH = 7.4): 6.264275
• Log P: 6.264291
• Molar Refractivity: 172.1302 cm^3
• Polarizability: 67.73831 Å^3
• Polar Surface Area: 100.79 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A791710

Atorvastatin derivative.