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

• ChemBase ID: 169311
• Molecular Formular: C28H34FNO4
• Molecular Mass: 467.5722632
• Monoisotopic Mass: 467.24718679
• SMILES: c1cccc2c1c(c(n2C(C)C)/C=C/[C@H](C[C@H](CC(=O)OC(C)(C)C)O)O)c1ccc(cc1)F
• Canonical SMILES: O[C@@H](CC(=O)OC(C)(C)C)C[C@@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O
• InChI: InChI=1S/C28H34FNO4/c1-18(2)30-24-9-7-6-8-23(24)27(19-10-12-20(29)13-11-19)25(30)15-14-21(31)16-22(32)17-26(33)34-28(3,4)5/h6-15,18,21-22,31-32H,16-17H2,1-5H3/b15-14+/t21-,22-/m1/s1
• InChIKey: USGKHYXJISAYPE-UQECUQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoate
• IUPAC Traditional name: tert-butyl (3R,5S,6E)-7-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]-3,5-dihydroxyhept-6-enoate
• Synonyms: (3R,5S,6E)-7-[3-(4-Fluorophenyl)-1-(1-methylethyl)-1H-indol-2-yl]-3,5-dihydroxy-6-heptenoic Acid 1,1-Dimethylethyl Ester; (3R,5S)-Fluvastatin tert-Butyl Ester

Database IDs

• CAS Number: 194934-96-8
• PubChem SID: 162263443
• PubChem CID: 10115940

CALCULATED PROPERTIES

• Acid pKa: 14.54128
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.0258026
• LogD (pH = 7.4): 5.0258026
• Log P: 5.0258026
• Molar Refractivity: 133.43 cm^3
• Polarizability: 53.6769 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetonitrile; Ethyl Acetate; Methanol
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - F601270

An intermediate for the preparation of (3R,5S)-Fluvastatin.