Analyte Name

Estriol-d3 3-O-Sulfate Sodium Salt

Molecular Formula

C18 D3 H20 Na O6 S

Molecular Weight

393.445

Accurate Mass

393.13

SMILES

[2H]c1cc2[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](O)[C@]4([2H])O)[C@@H]3CCc2c([2H])c1OS(=O)(=O)O[Na]

InChI

InChI=1S/C18H24O6S.Na/c1-18-7-6-13-12-5-3-11(24-25(21,22)23)8-10(12)2-4-14(13)15(18)9-16(19)17(18)20;/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23);/q;+1/p-1/t13-,14-,15+,16-,17+,18+;/m1./s1/i3D,8D,17D;

IUPAC

[(8R,9S,13S,14S,16R,17R)-2,4,17-trideuterio-16,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxysulfonyloxysodium

Unlabelled CAS Number

5150-64-1

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat