Analyte Name

Vitamin D3 sulfate sodium salt

CAS Number

78392-27-5

Molecular Formula

C27 H43 O4 S . Na

Molecular Weight

486.68

Accurate Mass

486.278

SMILES

[Na+].CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2\C(=C\C=C/3\C[C@H](CCC3=C)OS(=O)(=O)[O-])\CCC[C@]12C

InChI

InChI=1S/C27H44O4S.Na/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(14-11-20(23)3)31-32(28,29)30;/h12-13,19,21,24-26H,3,6-11,14-18H2,1-2,4-5H3,(H,28,29,30);/q;+1/p-1/b22-12+,23-13-;/t21-,24+,25-,26+,27-;/m1./s1

IUPAC

sodium;[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl] sulfate

Alternate CAS Number

Free acid: 10529-43-8

Country of Origin

CANADA

Product Format

Neat