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Simvastatin hydroxy acid ammonium salt-[d6]

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General Information
Catalog: BLP-004239
Molecular Formula: C25H37D6NO6
Molecular Weight: 459.65

Chemical Structure

Description	Simvastatin hydroxy acid ammonium salt-[d6] is a deuterated metabolite of Simvastin. Simvastatin is a competitive inhibitor of HMG-CoA reductase with Ki of 0.1-0.2 nM.
Synonyms	(βR,δR,1S,2S,6R,8S,8aR)-8-[2,2-(Dimethyl-d6)-1-oxobutoxy]-1,2,6,7,8,8a-hexahydro-β,δ-dihydroxy-2,6-dimethyl-1-naphthaleneheptanoic Acid Ammonium Salt; Simvastatin-d6 Acid Ammonium Salt
IUPAC Name	azanium;(3R,5R)-7-[(1S,2S,6R,8S,8aR)-8-[2,2-bis(trideuteriomethyl)butanoyloxy]-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoate
Related CAS	139893-43-9 (unlabelled)
Canonical SMILES	CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)[O-])O)O)C.[NH4+]
InChI	InChI=1S/C25H40O6.H3N/c1-6-25(4,5)24(30)31-21-12-15(2)11-17-8-7-16(3)20(23(17)21)10-9-18(26)13-19(27)14-22(28)29;/h7-8,11,15-16,18-21,23,26-27H,6,9-10,12-14H2,1-5H3,(H,28,29);1H3/t15-,16-,18+,19+,20-,21-,23-;/m0./s1/i4D3,5D3;
InChI Key	FFPDWNBTEIXJJF-UUPPRYLMSA-N
Melting Point	150-153°C
Purity	>98%
Solubility	Soluble in DMSO, Ethanol, Methanol (Slightly), Water (Slightly)
Appearance	White to Pale Orange Solid
Storage	Store at-20°C