Analyte Name

beta-Estradiol-d3 3,17-Disulfate Dipotassium Salt

Molecular Formula

C18 D3 H19 K2 O8 S2

Molecular Weight

511.708

Accurate Mass

511.022

SMILES

[2H]C1([2H])C[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)O[K])ccc4[C@H]3CC[C@]2(C)[C@@]1([2H])OS(=O)(=O)O[K]

InChI

InChI=1S/C18H24O8S2.2K/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24;;/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24);;/q;2*+1/p-2/t14-,15-,16+,17+,18+;;/m1../s1/i7D2,17D;;

IUPAC

[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-13-methyl-3-potassiooxysulfonyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxysulfonyloxypotassium

Unlabelled CAS Number

17046-60-5

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat