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Simvastatin acid-[d3]

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General Information
Catalog: BLP-004237
CAS: 1309272-51-2
Molecular Formula: C26H39D3O6
Molecular Weight: 453.63

Chemical Structure

Description	Simvastatin acid-[d3] is a labelled impurity of Simvastatin. Simvastatin is a competitive inhibitor of HMG-CoA reductase with Ki of 0.1-0.2 nM.
Synonyms	(4S,6R)-8-((1S,2S,6R,8S,8aR)-8-((2-ethyl-2,3,3-trimethylbutanoyl)oxy)-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)-4,6-dihydroxyoctanoic acid D3
IUPAC Name	(4S,6R)-8-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[2-methyl-2-(trideuteriomethyl)butanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-4,6-dihydroxyoctanoic acid
Related CAS	121009-77-6 (unlabelled)
Canonical SMILES	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CCC(=O)O)O)O)C
InChI	InChI=1S/C26H42O6/c1-6-26(4,5)25(31)32-22-14-16(2)13-18-8-7-17(3)21(24(18)22)11-9-19(27)15-20(28)10-12-23(29)30/h7-8,13,16-17,19-22,24,27-28H,6,9-12,14-15H2,1-5H3,(H,29,30)/t16-,17-,19+,20-,21-,22-,24-/m0/s1/i4D3/t16-,17-,19+,20-,21-,22-,24-,26?
InChI Key	PLNPEDNGLSMHOD-NLCCXZAOSA-N
Purity	>98%