Analyte Name

6'-Exomethylene Simvastatin Acid Sodium Salt

Molecular Formula

C25 H37 Na O6

Molecular Weight

456.548

Accurate Mass

456.249

SMILES

CCC(C)(C)C(=O)O[C@H]1CC(=C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O[Na])[C@@H]12

InChI

InChI=1S/C25H38O6.Na/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;/h7-8,11,16,18-21,23,26-27H,2,6,9-10,12-14H2,1,3-5H3,(H,28,29);/q;+1/p-1/t16-,18+,19+,20-,21-,23-;/m0./s1

IUPAC

[(3R,5R)-7-[(1S,2S,8S,8aR)-8-(2,2-dimethylbutanoyloxy)-2-methyl-6-methylidene-2,7,8,8a-tetrahydro-1H-naphthalen-1-yl]-3,5-dihydroxyheptanoyl]oxysodium

Alternate CAS Number

Parent Compound: 121624-18-8

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat