methyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase ID: 173567
• Molecular Formular: C26H34FNO5
• Molecular Mass: 459.5502632
• Monoisotopic Mass: 459.24210141
• 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)c1ccc(cc1)F
• Canonical SMILES: COC(=O)C[C@@H](C[C@@H](/C=C/c1c(nc(c(c1c1ccc(cc1)F)CO)C(C)C)C(C)C)O)O
• InChI: InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(30)12-20(31)13-23(32)33-5)24(17-6-8-18(27)9-7-17)22(14-29)26(28-25)16(3)4/h6-11,15-16,19-20,29-31H,12-14H2,1-5H3/b11-10+/t19-,20-/m1/s1
• InChIKey: QISVKQXLGLNOTM-ANMDKAQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-bis(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC Traditional name: methyl (3R,5S,6E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-diisopropylpyridin-3-yl]-3,5-dihydroxyhept-6-enoate
• Synonyms: Methyl rel-(E)-7-[2,6-Diisopropyl-4-(4-fluorophenyl)-5-hydroxymethylpyridinyl]-3,5-dihydroxy-6-heptenoate; (3R,5S,6E)-rel-7-[4-(4-Fluorophenyl)-5-(hydroxymethyl)-2,6-bis(1-methylethyl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic Acid Methyl Ester

Database IDs

• CAS Number: 124863-87-2
• PubChem SID: 164229477
• PubChem CID: 29983683

CALCULATED PROPERTIES

• Acid pKa: 14.396537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.391024
• LogD (pH = 7.4): 3.7145267
• Log P: 3.7207835
• Molar Refractivity: 126.8411 cm^3
• Polarizability: 49.94289 Å^3
• Polar Surface Area: 99.88 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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

DETAILS

Toronto Research Chemicals - M302375

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