sodium 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: 160876
• Molecular Formular: C33H34FN2NaO7
• Molecular Mass: 612.6204332
• Monoisotopic Mass: 612.22477394
• SMILES: N12C(OC(CC1)CC(CC(=O)[O-])O)(C1(C(C2(C(C)C)O)(O1)C(=O)Nc1ccccc1)c1ccccc1)c1ccc(cc1)F.[Na+]
• Canonical SMILES: [O-]C(=O)CC(CC1CCN2C(O1)(c1ccc(cc1)F)C1(OC1(C2(O)C(C)C)C(=O)Nc1ccccc1)c1ccccc1)O.[Na+]
• InChI: InChI=1S/C33H35FN2O7.Na/c1-21(2)32(41)31(29(40)35-25-11-7-4-8-12-25)30(43-31,22-9-5-3-6-10-22)33(23-13-15-24(34)16-14-23)36(32)18-17-27(42-33)19-26(37)20-28(38)39;/h3-16,21,26-27,37,41H,17-20H2,1-2H3,(H,35,40)(H,38,39);/q;+1/p-1
• InChIKey: SJDGRTRCGRODGR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 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: sodium 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: 1b-(4-Fluorophenyl)hexahydro-β,7-dihydroxy-7-(1-methylethyl)-1a-phenyl-7a-[(phenylamino)carbonyl]-3H-oxireno[3,4]pyrrolo[2,1-b][1,3]oxazine-3-butanoic Acid Sodium; ATV-cycloFP Sodium; ATV-FX1 sodium salt; Atorvastatin Cyclic (Fluorophenyl) Sodium Salt Impurity

Database IDs

• CAS Number: 1315629-79-8
• PubChem SID: 162255011
• PubChem CID: 71313522

CALCULATED PROPERTIES

• Acid pKa: 3.412162
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.1944869
• LogD (pH = 7.4): 1.8703778
• Log P: 3.5256548
• Molar Refractivity: 166.0081 cm^3
• Polarizability: 60.397797 Å^3
• Polar Surface Area: 134.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White to Off-White Solid
• Melting Point: 157-161°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - A791820

A photodegadation product of Atorvastatin (a cyclic impurity of Atorvastatin).

REFERENCES

• Roger, D., et al.: Clin. Exp. Dermatol., 19, 88 (1994)
• Cosa, G., et al.: Photochem. Photobiol., 80, 159 (1994)
• Kerwin, B., et al.: J. Pharm. Sci., 96, 1468 (1994)