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Simvastatin Acyl-Beta-D-glucuronide

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For Research Use Only | Not For Clinical Use
CATAPS463962563
CAS463962-56-3
Structure
IUPAC Name(2S,3S,4S,5R,6S)-6-[(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-dihydroxyheptanoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Molecular Weight612.71
Molecular FormulaC31H48O12
Canonical SMILESCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(=O)O)[C@@H]12
InChIInChI=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
Accurate Mass612.3146
FormatNeat
Product TypeImpurity
ShippingRoom Temperature
Size5MG
Storage Conditions-20°C Freezer
SubcategoryChiral molecules, Statins and related drugs
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