17beta-Dihydro Equilin 3-Sulfate Sodium Salt

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Analyte Name

17beta-Dihydro Equilin 3-Sulfate Sodium Salt

CAS Number

16680-49-2

Molecular Formula

C18 H21 O5 S . Na

Molecular Weight

372.41

Accurate Mass

372.1007

SMILES

[Na+].C[C@]12CC[C@H]3C(=CCc4cc(OS(=O)(=O)[O-])ccc34)[C@@H]1CC[C@@H]2O

InChI

/q, /h3-5,10,14,16-17,19H,2,6-9H2,1H3,(H,20,21,22), +1/p-1/t14-,16+,17+,18+, 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, /m1./s1

IUPAC

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

Alternate CAS Number

Free acid: 126647-89-0

Storage Temperature

-20°C

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Metabolite

Product Format

Neat

API Family

Estrogens