Analyte Name

Estrone Sodium Sulfate

CAS Number

438-67-5

Molecular Formula

C18 H21 O5 S . Na

Molecular Weight

372.41

Accurate Mass

372.1007

SMILES

[Na+].C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)[O-])ccc34)[C@@H]1CCC2=O

InChI

InChI=1S/C18H22O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-16H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,15-,16+,18+;/m1./s1

IUPAC

sodium;[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfate

Alternate CAS Number

Free acid: 481-97-0

Storage Temperature

Room Temperature

Shipping Temperature

Room Temperature

Country of Origin

UNITED STATES

Product Format

Neat