Name: Estrone-[2,4,16,16-d4] 3-sulfate sodium salt
Brand: BOC Sciences
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General Information

Catalog: BLP-011637

CAS: 285979-80-8

Molecular Formula: C18H17D4NaO5S

Molecular Weight: 376.44

Chemical Structure

Description	Estrone-[2,4,16,16-d4] 3-sulfate sodium salt is the labelled analogue of Estrone 3-sulfate sodium salt, which is a derivative of Estrone. Estrone is one of the three naturally occurring estrogens, the others being estradiol and estriol.
Synonyms	Estrone-2,4,16,16-d4 3-sulfate sodium salt; Sodium Estrone-2,4,16,16-d4 Sulfate; Premarin-2,4,16,16-d4; Estra-1,3,5(10)-trien-17-one 3-(Sulfooxy)-2,4,16,16-d4 Sodium Salt; Estrone-2,4,16,16-d4 Sulfate Sodium Salt; Conestoral-2,4,16,16-d4; Morestin-2,4,16,16-d4
IUPAC Name	sodium;[(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-13-methyl-17-oxo-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl] sulfate
Related CAS	438-67-5 (unlabelled) 481-97-0 (unlabelled free acid)
Isomeric SMILES	[2H]C1=CC2=C(CCC3C2CCC4(C3CC(C4=O)([2H])[2H])C)C(=C1OS(=O)(=O)[O-])[2H].[Na+]
Canonical SMILES	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)[O-].[Na+]
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/i3D,7D2,10D;
InChI Key	VUCAHVBMSFIGAI-IGBMKMNFSA-M
Melting Point	300°C
Purity	≥99% by CP; ≥95% atom D
Solubility	Soluble in DMSO (Slightly), Methanol (Slightly), Water (Slightly)
Appearance	White to Off-White Solid
Storage	Store at -20°C under inert atmosphere