prop-2-en-1-yl (3S,5R,6E)-3,5-bis[(tert-butyldimethylsilyl)oxy]-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]hept-6-enoate

• ChemBase ID: 167005
• Molecular Formular: C37H60FN3O6SSi2
• Molecular Mass: 750.1232032
• Monoisotopic Mass: 749.37253894
• SMILES: c1(ccc(cc1)c1nc(nc(c1/C=C/[C@@H](C[C@@H](CC(=O)OCC=C)O[Si](C(C)(C)C)(C)C)O[Si](C(C)(C)C)(C)C)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: C=CCOC(=O)C[C@@H](O[Si](C(C)(C)C)(C)C)C[C@@H](O[Si](C(C)(C)C)(C)C)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C
• InChI: InChI=1S/C37H60FN3O6SSi2/c1-16-23-45-32(42)25-30(47-50(14,15)37(7,8)9)24-29(46-49(12,13)36(4,5)6)21-22-31-33(26(2)3)39-35(41(10)48(11,43)44)40-34(31)27-17-19-28(38)20-18-27/h16-22,26,29-30H,1,23-25H2,2-15H3/b22-21+/t29-,30-/m0/s1
• InChIKey: HOCCCCYDOXNZRG-SQJYCXMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl (3S,5R,6E)-3,5-bis[(tert-butyldimethylsilyl)oxy]-7-[4-(4-fluorophenyl)-2-(N-methylmethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]hept-6-enoate
• IUPAC Traditional name: prop-2-en-1-yl (3S,5R,6E)-3,5-bis[(tert-butyldimethylsilyl)oxy]-7-[4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethanesulfonamido)pyrimidin-5-yl]hept-6-enoate
• Synonyms: 3,5-Di(tert-butyldimethylsilyl) Rosuvastatin Allyl Ester

Database IDs

• PubChem SID: 162261138
• PubChem CID: 71315954

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 8.5487
• LogD (pH = 7.4): 8.5487
• Log P: 8.5487
• Molar Refractivity: 195.0663 cm^3
• Polarizability: 81.702385 Å^3
• Polar Surface Area: 107.92 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol

DETAILS

Toronto Research Chemicals - D429425

Intermediate in the preparation of Rosuvastatin metabolites.