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Estrone-d2

CAT: 0931-TMIJ-0313-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TMIJ-0313-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
56588-58-0
Target
Endogenous Metabolite, Estrogen Receptor/ERR
Related Pathways
Metabolism, Endocrinology/Hormones
Bioactivity
Estrone-d2 is a deuterated compound of Estrone. Estrone has a CAS number of 53-16-7. Estrone is an aromatized C18 steroid with a 3-hydroxyl group and a 17-ketone, a major mammalian estrogen. It is converted from ANDROSTENEDIONE directly, or from TESTOSTERONE via ESTRADIOL. In humans, it is produced primarily by the cyclic ovaries, PLACENTA, and the ADIPOSE TISSUE of men and postmenopausal women.
Smiles
O=C1C([2H])([2H])C[C@]2([H])[C@]1(C)CC[C@]1([H])C3C=CC(=CC=3CC[C@@]21[H])O
Molecular Formula
C18H20D2O2
Molecular Weight
272.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Estrone-16,16-D2
CAS Number56588-58-0
PubChem CID22967916
IUPAC Name(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
Molecular FormulaC18H22O2
Molecular Weight272.4
XLogP3.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count20
Formal Charge0
Complexity418
SMILES
[2H]C1(C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2(C1=O)C)C=CC(=C4)O)[2H]
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/i7D2
InChIKey
DNXHEGUUPJUMQT-XIMAIENTSA-N
Chemical Structure
2D Structure
2D structure of Estrone-16,16-D2
CAS: 56588-58-0
CID: 22967916
Formula: C18H22O2
MW: 272.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight272.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass272.174533432
Monoisotopic Mass272.174533432
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity418
Isotope Atom Count2
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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