prop-2-en-1-yl 4-[1-(4-fluorophenyl)-5-hydroxy-2-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-3,10-dioxa-6-azatricyclo[4.4.0.02,4]decan-9-yl]-3-hydroxybutanoate

• ChemBase ID: 160878
• Molecular Formular: C36H39FN2O7
• Molecular Mass: 630.7024632
• Monoisotopic Mass: 630.27412982
• SMILES: N12C(OC(CC1)CC(CC(=O)OCC=C)O)(C1(C(C2(C(C)C)O)(O1)C(=O)Nc1ccccc1)c1ccccc1)c1ccc(cc1)F
• Canonical SMILES: C=CCOC(=O)CC(CC1CCN2C(O1)(c1ccc(cc1)F)C1(OC1(C2(O)C(C)C)C(=O)Nc1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C36H39FN2O7/c1-4-21-44-31(41)23-29(40)22-30-19-20-39-35(43,24(2)3)34(32(42)38-28-13-9-6-10-14-28)33(46-34,25-11-7-5-8-12-25)36(39,45-30)26-15-17-27(37)18-16-26/h4-18,24,29-30,40,43H,1,19-23H2,2-3H3,(H,38,42)
• InChIKey: YVZRKOVVTBBKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 4-[1-(4-fluorophenyl)-5-hydroxy-2-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-3,10-dioxa-6-azatricyclo[4.4.0.0^2,^4]decan-9-yl]-3-hydroxybutanoate
• IUPAC Traditional name: prop-2-en-1-yl 4-[1-(4-fluorophenyl)-5-hydroxy-5-isopropyl-2-phenyl-4-(phenylcarbamoyl)-3,10-dioxa-6-azatricyclo[4.4.0.0^2,^4]decan-9-yl]-3-hydroxybutanoate
• Synonyms: 1β-(4-Fluorophenyl)hexahydro-β,7-dihydroxy-7-(1-methylethyl)-1α-phenyl-7α-[(phenylamino)carbonyl]-3H-oxireno[3,4]pyrrolo[2,1-b][1,3]oxazine-3-butanoic Acid Allyl Ester; Allyl-ATV-cycloFP; Allyl Ester of Atorvastatin Cyclic (Fluorophenyl) Impurity

Database IDs

• CAS Number: 1316643-57-8
• PubChem SID: 162255013
• PubChem CID: 71313524

CALCULATED PROPERTIES

• Acid pKa: 11.57454
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 5.9446507
• LogD (pH = 7.4): 6.05707
• Log P: 6.058739
• Molar Refractivity: 169.1028 cm^3
• Polarizability: 66.01909 Å^3
• Polar Surface Area: 120.86 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - A791830

Intermediate in the preparation of Atorvastatin degradation products.