Equilin 3-Sulfate Sodium Salt (Stabilized with TRIS, 50% w/w)

Analyte Name

Equilin sodium sulfate

CAS Number

16680-47-0

Molecular Formula

C18 H19 O5 S . Na

Molecular Weight

370.40

Accurate Mass

370.0851

SMILES

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

InChI

InChI=1S/C18H20O5S.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,2,6-9H2,1H3,(H,20,21,22);/q;+1/p-1/t14-,16+,18+;/m1./s1

IUPAC

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

Alternate CAS Number

Free acid: 27540-07-4

Storage Temperature

-20°C

Shipping Temperature

Blue Ice

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family

Equilin

Purity

>95% (HPLC)