Analyte Name

6'-Carboxy Simvastatin-d6

CAS Number

1346604-34-9

Molecular Formula

C25 D6 H30 O7

Molecular Weight

454.586

Accurate Mass

454.284

SMILES

[2H]C([2H])([2H])C(CC)(C(=O)O[C@H]1C[C@H](C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12)C(=O)O)C([2H])([2H])[2H]

InChI

InChI=1S/C25H36O7/c1-5-25(3,4)24(30)32-20-11-16(23(28)29)10-15-7-6-14(2)19(22(15)20)9-8-18-12-17(26)13-21(27)31-18/h6-7,10,14,16-20,22,26H,5,8-9,11-13H2,1-4H3,(H,28,29)/t14-,16-,17+,18+,19-,20-,22-/m0/s1/i3D3,4D3

IUPAC

(2R,4S,4aR,5S,6S)-4-[2,2-bis(trideuteriomethyl)butanoyloxy]-5-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-6-methyl-2,3,4,4a,5,6-hexahydronaphthalene-2-carboxylic acid

Unlabelled CAS Number

114883-30-6

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled; API

Product Format

Neat