Simvastatin acid
[CAS# 121009-77-6]

Identification

• Name: Simvastatin acid
• Synonyms: (3R,5R)-7-[(1S,2S,6R,8S,8Ar)-8-(2,2-Dimethylbutanoyloxy)-2,6-Dimethyl-1,2,6,7,8,8A-Hexahydronaphthalen-1-Yl]-3,5-Dihydroxy-Heptanoic Acid; (3R,5R)-7-[(1S,2S,6R,8S,8Ar)-8-(2,2-Dimethyl-1-Oxobutoxy)-2,6-Dimethyl-1,2,6,7,8,8A-Hexahydronaphthalen-1-Yl]-3,5-Dihydroxyheptanoic Acid; (3R,5R)-7-[(1S,2S,6R,8S,8Ar)-8-(2,2-Dimethylbutanoyloxy)-2,6-Dimethyl-1,2,6,7,8,8A-Hexahydronaphthalen-1-Yl]-3,5-Dihydroxy-Enanthic Acid
• Molecular Formula: C₂₅H₄₀O₆
• Molecular Weight: 436.59
• CAS Registry Number: 121009-77-6
• SMILES: [C@@H]12C(=C[C@H](C)C[C@@H]1OC(C(CC)(C)C)=O)C=C[C@H](C)[C@@H]2CC[C@H](C[C@H](CC(=O)O)O)O
• InChI: 1S/C25H40O6/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29)/t15-,16-,18+,19+,20-,21-,23-/m0/s1
• InChIKey: XWLXKKNPFMNSFA-HGQWONQESA-N

Properties

• Density: 1.137g/cm³ (Cal.)
• Boiling point: 606.958°C at 760 mmHg (Cal.)
• Flash point: 198.18°C (Cal.)