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Simvastatin-[13C,d3]

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Simvastatin-[13C,d3]

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General Information
Catalog: BLP-004236
CAS: 1261364-93-5
Molecular Formula: C24[13C]H35D3O5
Molecular Weight: 422.58

Chemical Structure

Description	Labelled Simvastatin. Simvastatin is a competitive inhibitor of HMG-CoA reductase with Ki of 0.1-0.2 nM.
Synonyms	(1S,3R,7S,8S,8aR)-8-{2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl}-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl 2-(13C,D3)methyl-2-methylbutanoate
IUPAC Name	[(1S,3S,7R,8R)-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methyl-2-(trideuterio(1-13C)methyl)butanoate
Related CAS	79902-63-9 (unlabelled)
Canonical SMILES	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C
InChI	InChI=1S/C25H38O5/c1-6-25(4,5)24(28)30-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-19-13-18(26)14-22(27)29-19/h7-8,11,15-16,18-21,23,26H,6,9-10,12-14H2,1-5H3/t15-,16-,18-,19+,20-,21+,23?/m1/s1/i4+1D3/t15-,16-,18-,19+,20-,21+,23?,25?
InChI Key	RYMZZMVNJRMUDD-RWXZYTEOSA-N
Purity	>98%