Analyte Name

3',5'-Dihydrodiol Simvastatin-d6(Mixture of Diastereomers)

Molecular Formula

C25 D6 H34 O7

Molecular Weight

458.618

Accurate Mass

458.315

SMILES

[2H]C([2H])([2H])C(CC)(C(=O)O[C@H]1C[C@@H](C)C(O)C2=CC(O)[C@H](C)[C@H](CC[C@H]3C[C@@H](O)CC(=O)O3)[C@@H]12)C([2H])([2H])[2H]

InChI

InChI=1S/C25H40O7/c1-6-25(4,5)24(30)32-20-9-13(2)23(29)18-12-19(27)14(3)17(22(18)20)8-7-16-10-15(26)11-21(28)31-16/h12-17,19-20,22-23,26-27,29H,6-11H2,1-5H3/t13-,14-,15-,16+,17+,19?,20+,22-,23?/m1/s1/i4D3,5D3

IUPAC

[(1S,3R,7R,8S,8aR)-4,6-dihydroxy-8-[2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] 2,2-bis(trideuteriomethyl)butanoate

Unlabelled CAS Number

159143-77-8

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat