calcium bis((3R,5R)-7-[4-(4-fluorophenyl)-2-phenyl-1-(phenylcarbamoyl)-6-(propan-2-yl)-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptan-5-yl]-3,5-dihydroxyheptanoate)

• ChemBase ID: 160869
• Molecular Formular: C66H68CaF2N4O14
• Molecular Mass: 1219.3393264
• Monoisotopic Mass: 1218.4326003
• SMILES: C12(C3(C(N(C1(C(C)C)O2)CC[C@H](C[C@H](CC(=O)[O-])O)O)(c1ccc(cc1)F)O3)c1ccccc1)C(=O)Nc1ccccc1.C12(C3(C(N(C1(C(C)C)O2)CC[C@H](C[C@H](CC(=O)[O-])O)O)(c1ccc(cc1)F)O3)c1ccccc1)C(=O)Nc1ccccc1.[Ca+2]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CCN1C2(OC2(C2(C1(O2)C(C)C)C(=O)Nc1ccccc1)c1ccccc1)c1ccc(cc1)F.O[C@@H](C[C@H](CC(=O)[O-])O)CCN1C2(OC2(C2(C1(O2)C(C)C)C(=O)Nc1ccccc1)c1ccccc1)c1ccc(cc1)F.[Ca+2]
• InChI: InChI=1S/2C33H35FN2O7.Ca/c2*1-21(2)32-31(43-32,29(41)35-25-11-7-4-8-12-25)30(22-9-5-3-6-10-22)33(42-30,23-13-15-24(34)16-14-23)36(32)18-17-26(37)19-27(38)20-28(39)40;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*26-,27-,30?,31?,32?,33?;/m11./s1
• InChIKey: JUUIVKMXCFHHIE-AVURBKCCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((3R,5R)-7-[4-(4-fluorophenyl)-2-phenyl-1-(phenylcarbamoyl)-6-(propan-2-yl)-3,7-dioxa-5-azatricyclo[4.1.0.0^2,^4]heptan-5-yl]-3,5-dihydroxyheptanoate)
• IUPAC Traditional name: calcium bis((3R,5R)-7-[4-(4-fluorophenyl)-6-isopropyl-2-phenyl-1-(phenylcarbamoyl)-3,7-dioxa-5-azatricyclo[4.1.0.0^2,^4]heptan-5-yl]-3,5-dihydroxyheptanoate)
• Synonyms: (βR,δR)-4-(4-Fluorophenyl)-β,δ-dihydroxy-6-(1-methylethyl)-2-phenyl-1-[(phenylamino)carbonyl]-3,7-dioxa-5-azatricyclo[4.1.0.02,4]heptane-5-heptanoic Acid Calcium Salt; 7-[N-Phenyl-2-[4-(4-fluorophenyl]-6-methylethyl]-3,7-dioxa-5-azatricyclo[4.1.0.02,4]-4-[{phenylamino}carboxamiide]-(3R,5R)-3,5-dihydroxyheptanoic Acid Calcium Salt; Atorvastatin Diepoxide Calcium Salt

Database IDs

• PubChem SID: 162255004
• PubChem CID: 71313518

CALCULATED PROPERTIES

• Acid pKa: 3.764631
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 3.4441023
• LogD (pH = 7.4): 1.9028187
• Log P: 5.1815953
• Molar Refractivity: 166.0081 cm^3
• Polarizability: 60.397785 Å^3
• Polar Surface Area: 137.99 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A791765

Atorvastatin (A791750) impurity.