calcium bis((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methyl2-hydroxy-2-methylpropanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)

• ChemBase ID: 166263
• Molecular Formular: C50H66CaF2N6O14S2
• Molecular Mass: 1117.2956464
• Monoisotopic Mass: 1116.36724024
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)N(S(=O)(=O)CC(O)(C)C)C)F.c1(ccc(cc1)c1nc(nc(c1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C(C)C)N(S(=O)(=O)CC(O)(C)C)C)F.[Ca+2]
• Canonical SMILES: O[C@@H](C[C@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)CC(O)(C)C)C)C(C)C.O[C@@H](C[C@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)CC(O)(C)C)C)C(C)C.[Ca+2]
• InChI: InChI=1S/2C25H34FN3O7S.Ca/c2*1-15(2)22-20(11-10-18(30)12-19(31)13-21(32)33)23(16-6-8-17(26)9-7-16)28-24(27-22)29(5)37(35,36)14-25(3,4)34;/h2*6-11,15,18-19,30-31,34H,12-14H2,1-5H3,(H,32,33);/q;;+2/p-2/b2*11-10+;/t2*18-,19-;/m11./s1
• InChIKey: SMYOVFJEKJPZQC-YFPLZLEBSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: calcium bis((3R,5S,6E)-7-[4-(4-fluorophenyl)-2-(N-methyl2-hydroxy-2-methylpropanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
• IUPAC Traditional name: calcium bis((3R,5S,6E)-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methyl2-hydroxy-2-methylpropanesulfonamido)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
• Synonyms: (3R,5S,6E)-7-[4-(4-Fluorophenyl)-6-(1-methylethyl)-2-[methyl[(2-hydroxy-2-methylpropyl)sulfonyl]amino]-5-pyrimidinyl]-3,5-dihydroxy-6-heptenoic Acid Calcium Salt; S-Desmethyl-S-(2-hydroxy-2-methylpropyl) Rosuvastatin Calcium Salt

Database IDs

• PubChem SID: 162260396
• PubChem CID: 71315656

CALCULATED PROPERTIES

• Acid pKa: 3.9998658
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): 0.57258874
• LogD (pH = 7.4): -1.0769477
• Log P: 2.0821993
• Molar Refractivity: 147.7485 cm^3
• Polarizability: 54.17698 Å^3
• Polar Surface Area: 163.98 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - D291735

An impurity of Rosuvastatin (R700500).