2-Oxo-2-(1-Pyrenyl)Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-Dimethylbutanoyl)Oxy]-2,6-Dimethyl-1,2,6,7,8,8A-Hexahydro-1-Naphthalenyl}-3,5-Dihydroxyheptanoate
[CAS# 193682-18-7]

Identification

• Name: 2-Oxo-2-(1-Pyrenyl)Ethyl (3R,5R)-7-{(1S,2S,6R,8S,8aR)-8-[(2,2-Dimethylbutanoyl)Oxy]-2,6-Dimethyl-1,2,6,7,8,8A-Hexahydro-1-Naphthalenyl}-3,5-Dihydroxyheptanoate
• Synonyms: Simvastatin, 1-Pyreneacetyl Ester
• Molecular Formula: C₄₃H₅₀O₇
• Molecular Weight: 678.85
• CAS Registry Number: 193682-18-7
• 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](C[C@H](CC(=O)OCC(=O)c3ccc4ccc5cccc6c5c4c3cc6)O)O)C
• InChI: 1S/C43H50O7/c1-6-43(4,5)42(48)50-37-21-25(2)20-30-11-10-26(3)33(40(30)37)19-16-31(44)22-32(45)23-38(47)49-24-36(46)34-17-14-29-13-12-27-8-7-9-28-15-18-35(34)41(29)39(27)28/h7-15,17-18,20,25-26,31-33,37,40,44-45H,6,16,19,21-24H2,1-5H3/t25-,26-,31+,32+,33-,37-,40-/m0/s1
• InChIKey: WAGCOTZTJMQDOW-TXXDJFRHSA-N

Properties

• Density: 1.231g/cm³ (Cal.)
• Boiling point: 819.784°C at 760 mmHg (Cal.)
• Flash point: 246.174°C (Cal.)
• Refractive index: 1.641 (Cal.)