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Estrone-[2,4,16,16-d4]

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General Information
Catalog: BLP-008954
CAS: 53866-34-5
Molecular Formula: C18H18D4O2
Molecular Weight: 274.39

Chemical Structure

Description	Estrone-[2,4,16,16-d4] is the labelled analogue 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-Hydroxyestra-1,3,5(10)-trien-17-one-d4; (+)-Estrone-d4; 1,3,5(10)-Estratrien-3-ol-17-one-d4; 3-Hydroxy-17-keto-estra-1,3,5-triene-d4; Aquacrine-d4; Crinovaryl-d4; Cristallovar-d4; Crystogen-d4; WAY 164397-d4; Wynestron-d4; Estrone-d4
IUPAC Name	(8R,9S,13S,14S)-2,4,16,16-tetradeuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
Related CAS	53-16-7 (unlabelled)
Isomeric SMILES	[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(C4=O)([2H])[2H])C)C(=C1O)[2H]
Canonical SMILES	CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
InChI	InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1/i3D,7D2,10D
InChI Key	DNXHEGUUPJUMQT-QSPUTOQOSA-N
Melting Point	258-260°C
Purity	98% by CP; 97% atom D
Solubility	Soluble in Chloroform (Slightly, Heated), DMSO (Sparingly), Methanol (Slightly, Heated)
Appearance	White to Pale Orange Solid
Storage	Store at -20°C