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

• ChemBase ID: 173317
• Molecular Formular: C68H72CaF2N4O10
• Molecular Mass: 1183.3948864
• Monoisotopic Mass: 1182.48424194
• SMILES: c1(c(c(n(c1C(C)C)CC[C@H](C[C@@H](CC(=O)[O-])OC)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.c1(c(c(n(c1C(C)C)CC[C@H](C[C@@H](CC(=O)[O-])OC)O)c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1.[Ca+2]
• Canonical SMILES: CO[C@H](CC(=O)[O-])C[C@@H](CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1)O.CO[C@H](CC(=O)[O-])C[C@@H](CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1)O.[Ca+2]
• InChI: InChI=1S/2C34H37FN2O5.Ca/c2*1-22(2)32-31(34(41)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-27(38)20-28(42-3)21-29(39)40;/h2*4-17,22,27-28,38H,18-21H2,1-3H3,(H,36,41)(H,39,40);/q;;+2/p-2/t2*27-,28+;/m11./s1
• InChIKey: WSJYEDNFTDTVCI-KYDAQBLCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((3S,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)
• IUPAC Traditional name: calcium bis((3S,5R)-7-[2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)pyrrol-1-yl]-5-hydroxy-3-methoxyheptanoate)
• Synonyms: (βR,δR)-2-(4-Fluorophenyl)-δ-hydroxy-β-methoxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrole-1-heptanoic Acid Calcium Salt; O-Methyl Atorvastatin Calcium Salt

Database IDs

• CAS Number: 887196-29-4
• PubChem SID: 164229227
• PubChem CID: 71750198

CALCULATED PROPERTIES

• Acid pKa: 4.393254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.892462
• LogD (pH = 7.4): 3.1370637
• Log P: 6.0302734
• Molar Refractivity: 173.7867 cm^3
• Polarizability: 63.9969 Å^3
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M288270

Atorvastatin derivative.