4-(4-fluorophenyl)-5-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N,2-diphenyl-6-(propan-2-yl)-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide

• ChemBase ID: 160745
• Molecular Formular: C33H33FN2O6
• Molecular Mass: 572.6233232
• Monoisotopic Mass: 572.23226501
• SMILES: C12(C3(C(N(C1(C(C)C)O2)CC[C@@H]1C[C@H](CC(=O)O1)O)(c1ccc(cc1)F)O3)c1ccccc1)C(=O)Nc1ccccc1
• Canonical SMILES: O[C@@H]1C[C@@H](CCN2C3(OC3(C3(C2(O3)C(C)C)C(=O)Nc2ccccc2)c2ccccc2)c2ccc(cc2)F)OC(=O)C1
• InChI: InChI=1S/C33H33FN2O6/c1-21(2)32-31(42-32,29(39)35-25-11-7-4-8-12-25)30(22-9-5-3-6-10-22)33(41-30,23-13-15-24(34)16-14-23)36(32)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39)/t26-,27-,30?,31?,32?,33?/m1/s1
• InChIKey: KMBYMTZKFXXCHG-LCYBKVMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-N,2-diphenyl-6-(propan-2-yl)-3,7-dioxa-5-azatricyclo[4.1.0.0^2,^4]heptane-1-carboxamide
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-6-isopropyl-N,2-diphenyl-3,7-dioxa-5-azatricyclo[4.1.0.0^2,^4]heptane-1-carboxamide
• Synonyms: 4-(4-Fluorophenyl)-6-(1-methylethyl)-N,2-diphenyl-5-[2-(tetrahydro-4-hydroxy-6-oxo-2H-pyran-2-yl)ethyl]-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-1-carboxamide; Atorvastatin Lactone Diepoxide(Mixture of diastereomers)

Database IDs

• CAS Number: 1046118-40-4
• PubChem SID: 162254880
• PubChem CID: 71313457

CALCULATED PROPERTIES

• Acid pKa: 12.491947
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.8460464
• LogD (pH = 7.4): 5.8460627
• Log P: 5.8460665
• Molar Refractivity: 151.6788 cm^3
• Polarizability: 59.391018 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A791785

An Atorvastatin (A791750) derivative which have improved stability.