sodium (3R,5S,6E)-7-[1-ethyl-3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate

• ChemBase ID: 169305
• Molecular Formular: C23H23FNNaO4
• Molecular Mass: 419.4211932
• Monoisotopic Mass: 419.15088072
• SMILES: c1cccc2c1c(c(n2CC)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F.[Na+]
• Canonical SMILES: CCn1c2ccccc2c(c1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F.[Na+]
• InChI: InChI=1S/C23H24FNO4.Na/c1-2-25-20-6-4-3-5-19(20)23(15-7-9-16(24)10-8-15)21(25)12-11-17(26)13-18(27)14-22(28)29;/h3-12,17-18,26-27H,2,13-14H2,1H3,(H,28,29);/q;+1/p-1/b12-11+;/t17-,18-;/m1./s1
• InChIKey: KTBBQAQDAUENCT-HDPLEABFSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (3R,5S,6E)-7-[1-ethyl-3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC Traditional name: sodium (3R,5S,6E)-7-[1-ethyl-3-(4-fluorophenyl)indol-2-yl]-3,5-dihydroxyhept-6-enoate
• Synonyms: [R*,S*-(E)]-(+/-)-7-[1-Ethyl-3-(4-fluorophenyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid Monosodium Salt; Fluvastatin Impurity; Fluvastatin N-Ethyl Sodium Salt (Fluvastatin Impurity)

Database IDs

• CAS Number: 93936-64-2
• PubChem SID: 162263437
• PubChem CID: 46781628

CALCULATED PROPERTIES

• Acid pKa: 4.558062
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4215534
• LogD (pH = 7.4): 0.6479205
• Log P: 3.409374
• Molar Refractivity: 121.2736 cm^3
• Polarizability: 44.089733 Å^3
• Polar Surface Area: 85.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F601240

Fluvastatin impurity. Fluvastatin ethyl analog; it is used as pharmaceuticals.