methyl (3R,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate

• ChemBase ID: 289137
• Molecular Formular: C23H28FN3O6S
• Molecular Mass: 493.5483232
• Monoisotopic Mass: 493.16828485
• SMILES: O=C(OC)C[C@H](O)CC(=O)/C=C/c1c(C(C)C)nc(N(C)S(=O)(=O)C)nc1c1ccc(F)cc1
• Canonical SMILES: COC(=O)C[C@@H](CC(=O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C)O
• InChI: InChI=1S/C23H28FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,18,29H,12-13H2,1-5H3/b11-10+/t18-/m1/s1
• InChIKey: ULUNETUXUVEFLH-DOJUMQAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,6E)-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate
• IUPAC Traditional name: methyl (3R,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]-3-hydroxy-5-oxohept-6-enoate
• Synonyms: 5-Oxorosuvastatin methyl ester

Database IDs

• CAS Number: 147118-39-6
• MDL Number: MFCD12755726
• PubChem SID: 180674668
• PubChem CID: 22848603

CALCULATED PROPERTIES

• Acid pKa: 14.794482
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.7088945
• LogD (pH = 7.4): 2.7088945
• Log P: 2.7088945
• Molar Refractivity: 125.1996 cm^3
• Polarizability: 49.67213 Å^3
• Polar Surface Area: 126.76 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%