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Equilin 3-sulfate-[2,4,16,16-d4] sodium salt

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General Information
Catalog: BLP-012931
CAS: 285979-81-9
Molecular Formula: C18H15D4O5S.Na
Molecular Weight: 374.42

Chemical Structure

Description	Equilin 3-sulfate-[2,4,16,16-d4] sodium salt is the labelled analogue of Equilin 3-sulfate sodium salt, which is a metabolite of Equilin.
Synonyms	Sodium equilin-3-sulfate-2,4,16,16-d4; Equilin-2,4,16,16-d4 3-sulfate sodium salt; 3-(Sulfooxy)estra-1,3,5(10),7-tetraen-17-one-d4 Sodium Salt; 3-Hydroxyestra-1,3,5(10),7-tetraen-17-one-d4 Hydrogen Sulfate Sodium Salt; Sodium Equilin-d4 3-Monosulfate; Sodium Equilin-d4 Sulfate
IUPAC Name	sodium;[(9S,13S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,9,11,12,14,15-hexahydrocyclopenta[a]phenanthren-3-yl] sulfate
Related CAS	16680-47-0 (unlabelled)
Canonical SMILES	CC12CCC3C(=CCC4=C3C=CC(=C4)OS(=O)(=O)[O-])C1CCC2=O.[Na+]
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/i3D,7D2,10D;
InChI Key	QTTMOCOWZLSYSV-HSWWYJIASA-M
Melting Point	230°C
Purity	≥99% by CP; ≥97% atom D
Solubility	Soluble in DMSO (Slightly), Methanol (Slightly)
Appearance	White to Pale Red Solid
Storage	Store at -20°C under inert atmosphere