1-O-[(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-dihydroxyheptanoyl]-beta-L-glycero-hexopyranuronic acid
[CAS# 463962-56-3]

Identification

• Name: 1-O-[(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-dihydroxyheptanoyl]-beta-L-glycero-hexopyranuronic acid
• Synonyms: Simvastatin Acyl-¦Â-D-glucuronide; Simvastatin Acyl-β-D-glucuronide
• Molecular Formula: C₃₁H₄₈O₁₂
• Molecular Weight: 612.71
• CAS Registry Number: 463962-56-3
• 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)O[C@@H]3C(C([C@H](C(O3)C(=O)O)O)O)O)O)O)C
• InChI: 1S/C31H48O12/c1-6-31(4,5)30(40)41-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(32)13-19(33)14-22(34)42-29-26(37)24(35)25(36)27(43-29)28(38)39/h7-8,11,15-16,18-21,23-27,29,32-33,35-37H,6,9-10,12-14H2,1-5H3,(H,38,39)/t15-,16-,18+,19+,20-,21-,23-,24?,25+,26?,27?,29-/m0/s1
• InChIKey: PBLYTKVVBICSHZ-AWTWTUOQSA-N

Properties

• Density: 1.318g/cm³ (Cal.)
• Boiling point: 800.055°C at 760 mmHg (Cal.)
• Flash point: 251.125°C (Cal.)
• Refractive index: 1.575 (Cal.)