Estriol Tri-(2,2,2-trichloroethyl)sulfate

Analyte Name

Estriol Tri-(2,2,2-trichloroethyl)sulfate

Molecular Formula

C24 H27 Cl9 O12 S3

Molecular Weight

922.736

Accurate Mass

917.786

SMILES

C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)OCC(Cl)(Cl)Cl)ccc34)[C@@H]1C[C@@H](OS(=O)(=O)OCC(Cl)(Cl)Cl)[C@H]2OS(=O)(=O)OCC(Cl)(Cl)Cl

InChI

InChI=1S/C24H27Cl9O12S3/c1-21-7-6-16-15-5-3-14(43-46(34,35)40-10-22(25,26)27)8-13(15)2-4-17(16)18(21)9-19(44-47(36,37)41-11-23(28,29)30)20(21)45-48(38,39)42-12-24(31,32)33/h3,5,8,16-20H,2,4,6-7,9-12H2,1H3/t16-,17-,18+,19-,20-,21+/m1/s1

IUPAC

[(8R,9S,13S,14S,16R,17S)-13-methyl-3,16-bis(2,2,2-trichloroethoxysulfonyloxy)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2,2,2-trichloroethyl sulfate

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat