calcium bis((3R,5R)-7-[15-fluoro-4-oxo-5-(phenylcarbamoyl)-5-(propan-2-yl)-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),7,9,11,13,15-heptaen-3-yl]-3,5-dihydroxyheptanoate)

• ChemBase ID: 160875
• Molecular Formular: C66H64CaF2N4O12
• Molecular Mass: 1183.3087664
• Monoisotopic Mass: 1182.41147093
• SMILES: c12c(N(C(=O)C1(C(=O)Nc1ccccc1)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1c(c3c2cccc3)cc(cc1)F.c12c(N(C(=O)C1(C(=O)Nc1ccccc1)C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1c(c3c2cccc3)cc(cc1)F.[Ca+2]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)CCN1c2c3ccc(cc3c3c(c2C(C1=O)(C(C)C)C(=O)Nc1ccccc1)cccc3)F.O[C@@H](C[C@H](CC(=O)[O-])O)CCN1c2c3ccc(cc3c3c(c2C(C1=O)(C(C)C)C(=O)Nc1ccccc1)cccc3)F.[Ca+2]
• InChI: InChI=1S/2C33H33FN2O6.Ca/c2*1-19(2)33(31(41)35-21-8-4-3-5-9-21)29-25-11-7-6-10-24(25)27-16-20(34)12-13-26(27)30(29)36(32(33)42)15-14-22(37)17-23(38)18-28(39)40;/h2*3-13,16,19,22-23,37-38H,14-15,17-18H2,1-2H3,(H,35,41)(H,39,40);/q;;+2/p-2/t2*22-,23-,33?;/m11./s1
• InChIKey: IDFGWWRGRQICGY-SSRQMRPGSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((3R,5R)-7-[15-fluoro-4-oxo-5-(phenylcarbamoyl)-5-(propan-2-yl)-3-azatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),2(6),7,9,11,13,15-heptaen-3-yl]-3,5-dihydroxyheptanoate)
• IUPAC Traditional name: calcium bis((3R,5R)-7-[15-fluoro-5-isopropyl-4-oxo-5-(phenylcarbamoyl)-3-azatetracyclo[11.4.0.0^2,^6.0^7,^1^2]heptadeca-1(17),2(6),7,9,11,13,15-heptaen-3-yl]-3,5-dihydroxyheptanoate)
• Synonyms: [3R-[1(βR*,δR*),3R*]]-9-Fluoro-2,3-dihydro-β,δ-dihydroxy-3-(1-methylethyl)-2-oxo-3-[(phenylamino)carbonyl]-1H-dibenz[e,g]indole-1-heptanoic Acid Calcium Salt; Atorvastatin Lactam Phenanthrene Calcium Salt Impurity

Database IDs

• CAS Number: 148127-12-2
• PubChem SID: 162255010
• PubChem CID: 71313520

CALCULATED PROPERTIES

• Acid pKa: 3.9609146
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.5415587
• LogD (pH = 7.4): 0.90754205
• Log P: 4.0886
• Molar Refractivity: 167.3141 cm^3
• Polarizability: 61.81853 Å^3
• Polar Surface Area: 130.0 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - A791815

Atorvastatin (A791750) impurity. A stable Atorvastatin formulation.