[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

Base Information

• Chemical Name: [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
• CAS No.: 774611-54-0
• Molecular Formula: C26H40O5
• Molecular Weight: 432.6
• Nikkaji Number: J2.092.416K
• Mol file: 774611-54-0.mol

Synonyms:774611-54-0;5-Methylsimvastatin;2-Methyl Simvastatin (Mixture Of Diasteroisomers)

Chemical Property of [(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-5-methyl-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

Chemical Property:

• PKA: 13.52±0.60(Predicted)
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly, Heated)
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 432.28757437
• Heavy Atom Count: 31
• Complexity: 736

Purity/Quality:

95% ^*data from raw suppliers

2-MethylSimvastatin(MixtureOfDiasteroisomers) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(C(C(=O)O3)C)O)C
• Isomeric SMILES: CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](C(C(=O)O3)C)O)C
• Uses: 2-Methyl Simvastatin is an impurity of Simvastatin (S485000), a competitive inhibitor of HMG-CoA reductase.