(4aR,5S,6S)-4-[(2,2-Dimethylbutanoyl)Oxy]-5-{2-[(2R,4R)-4-Hydroxy-6-Oxotetrahydro-2H-Pyran-2-Yl]Ethyl}-6-Methyl-2,3,4,4A,5,6-Hexahydro-2-Naphthalenecarboxylic Acid
[CAS# 125206-31-7]

Identification

• Name: (4aR,5S,6S)-4-[(2,2-Dimethylbutanoyl)Oxy]-5-{2-[(2R,4R)-4-Hydroxy-6-Oxotetrahydro-2H-Pyran-2-Yl]Ethyl}-6-Methyl-2,3,4,4A,5,6-Hexahydro-2-Naphthalenecarboxylic Acid
• Synonyms: 6'-Carboxy Simvastatin
• Molecular Formula: C₂₅H₃₆O₇
• Molecular Weight: 448.55
• CAS Registry Number: 125206-31-7
• SMILES: CCC(C)(C)C(=O)OC1CC(C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C(=O)O
• InChI: 1S/C25H36O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h6-7,10,14,16-20,22,26H,5,8-9,11-13H2,1-4H3,(H,28,29)/t14-,16?,17+,18+,19-,20?,22-/m0/s1
• InChIKey: XKRMLBJLSDIWTC-JNJUSENLSA-N

Properties

• Density: 1.21g/cm³ (Cal.)
• Boiling point: 639.315°C at 760 mmHg (Cal.)
• Flash point: 212.54°C (Cal.)
• Refractive index: 1.55 (Cal.)