calcium bis((3R,5R)-7-[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanamido]-3,5-dihydroxyheptanoate)

• ChemBase ID: 160862
• Molecular Formular: C80H94CaF2N6O16
• Molecular Mass: 1473.7077664
• Monoisotopic Mass: 1472.63202838
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)NCC[C@H](C[C@H](CC(=O)[O-])O)O)O)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.[Ca+2].c1(c(c(n(c1C(C)C)CC[C@H](C[C@H](CC(=O)NCC[C@H](C[C@H](CC(=O)[O-])O)O)O)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)NCC[C@H](C[C@H](CC(=O)[O-])O)O)O)CCn1c(c2ccc(cc2)F)c(c(c1C(C)C)C(=O)Nc1ccccc1)c1ccccc1.O[C@@H](C[C@H](CC(=O)NCC[C@H](C[C@H](CC(=O)[O-])O)O)O)CCn1c(c2ccc(cc2)F)c(c(c1C(C)C)C(=O)Nc1ccccc1)c1ccccc1.[Ca+2]
• InChI: InChI=1S/2C40H48FN3O8.Ca/c2*1-25(2)38-37(40(52)43-29-11-7-4-8-12-29)36(26-9-5-3-6-10-26)39(27-13-15-28(41)16-14-27)44(38)20-18-31(46)22-32(47)23-34(49)42-19-17-30(45)21-33(48)24-35(50)51;/h2*3-16,25,30-33,45-48H,17-24H2,1-2H3,(H,42,49)(H,43,52)(H,50,51);/q;;+2/p-2/t2*30-,31-,32-,33-;/m11./s1
• InChIKey: CETKLOGGRFIZAH-WGRAOLKJSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((3R,5R)-7-[(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanamido]-3,5-dihydroxyheptanoate)
• IUPAC Traditional name: calcium bis((3R,5R)-7-[(3R,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-3,5-dihydroxyheptanamido]-3,5-dihydroxyheptanoate)
• Synonyms: (3R,5R)-7-[[(3R,5R)-7-[2-(4-Fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]-3,5-dihydroxy-1-oxoheptyl]amino]-3,5-dihydroxy-heptanoic Acid Calcium Salt; Atorvastatin N-(3,5-Dihydroxy-7-heptanoic Acid)amide

Database IDs

• CAS Number: 1105067-87-5
• PubChem SID: 162254997
• PubChem CID: 71313516

CALCULATED PROPERTIES

• Acid pKa: 4.1043067
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 1.96849
• LogD (pH = 7.4): 0.2818819
• Log P: 3.378126
• Molar Refractivity: 208.1942 cm^3
• Polarizability: 77.42074 Å^3
• Polar Surface Area: 184.18 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Pale Yellow Solid
• Melting Point: 160-162°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A791705

Atorvastatin (A791750) impurity.

REFERENCES

• Graul, A., et al.: Drugs Fut., 22, 956 (1997)