methyl (3R,5S,6E)-7-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-bis(propan-2-yl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoate

• ChemBase ID: 173429
• Molecular Formular: C32H48FNO5Si
• Molecular Mass: 573.8111232
• Monoisotopic Mass: 573.32857839
• SMILES: c1(c(c(nc(c1/C=C/[C@H](C[C@H](CC(=O)OC)O)O)C(C)C)C(C)C)CO[Si](C)(C)C(C)(C)C)c1ccc(cc1)F
• Canonical SMILES: COC(=O)C[C@@H](C[C@@H](/C=C/c1c(nc(c(c1c1ccc(cc1)F)CO[Si](C(C)(C)C)(C)C)C(C)C)C(C)C)O)O
• InChI: InChI=1S/C32H48FNO5Si/c1-20(2)30-26(16-15-24(35)17-25(36)18-28(37)38-8)29(22-11-13-23(33)14-12-22)27(31(34-30)21(3)4)19-39-40(9,10)32(5,6)7/h11-16,20-21,24-25,35-36H,17-19H2,1-10H3/b16-15+/t24-,25-/m1/s1
• InChIKey: WCJUVVBQCXVFLK-MOCODALISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,5S,6E)-7-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-bis(propan-2-yl)pyridin-3-yl)-3,5-dihydroxyhept-6-enoate
• IUPAC Traditional name: methyl (3R,5S,6E)-7-(5-{[(tert-butyldimethylsilyl)oxy]methyl}-4-(4-fluorophenyl)-2,6-diisopropylpyridin-3-yl)-3,5-dihydroxyhept-6-enoate
• Synonyms: (3R,5S,6E)-rel-7-[5-[[[(1,1-Dimethylethyl)dimethylsilyl]oxy]methyl]-4-(4-fluorophenyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic Acid Methyl Ester; Methyl rel-(E)-7-[5-tert-Butyldimethylsilyloxymethyl-2,6-diisopropyl-4-(4-fluorophenyl)-pyrid-3-yl]-3,5-dihydroxy-6-heptenoate

Database IDs

• CAS Number: 124863-86-1
• PubChem SID: 164229339
• PubChem CID: 45039774

CALCULATED PROPERTIES

• Acid pKa: 14.544899
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.124602
• LogD (pH = 7.4): 6.4530606
• Log P: 6.4594
• Molar Refractivity: 156.6892 cm^3
• Polarizability: 63.9945 Å^3
• Polar Surface Area: 88.88 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane
• Apperance: Colourless Thick Oil

DETAILS

Toronto Research Chemicals - M294412

Substituted pyridine derivatives, 7-(polysubstituted pyridyl)-6-heptenoates, useful for treating hyperproteinaemia, lipoproteinaemia or arteriosclerosis.