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Chemical structure of Simvastatin Acyl-β-D-glucuronide

GC62079

Simvastatin Acyl-β-D-glucuronide

Also known as (3R,6R)-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

Simvastatin Acyl-β-D-glucuronide is a metabolite of Simvastatin

ChemicalCAS463962-56-3MW612.71FormulaC31H48O12
CAS number
463962-56-3
Molecular weight
612.71
Formula
C31H48O12
InChIKey
PBLYTKVVBICSHZ-AWTWTUOQSA-N
Catalogue number
GC62079
Brand
GLPBIO
Computed properties PubChem CID 46782919 · XLogP 2.3 · TPSA 200 Ų · H-bond donors 6
XLogP
2.3
TPSA
200 Ų
H-bond donors
6
H-bond acceptors
12
Rotatable bonds
14
Heavy atoms
43

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

Computed descriptors from PubChem (CID 46782919), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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