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Estrone-d4

CAT: 1596-AR-E01959-03Size: 50 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E01959-03Size:50 Units
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CAS Number
53866-34-5
Synonyms
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
Molecular Formula
C18H18O2D4
Molecular Weight
274.4
API Name
Estrone

Chemical Information

Estrone-2,4,16,16-d4
CAS Number53866-34-5
PubChem CID11737421
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
Molecular FormulaC18H22O2
Molecular Weight274.4
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=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(C4=O)([2H])[2H])C)C(=C1O)[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/i3D,7D2,10D
InChIKey
DNXHEGUUPJUMQT-QSPUTOQOSA-N
Chemical Structure
2D Structure
2D structure of Estrone-2,4,16,16-d4
CAS: 53866-34-5
CID: 11737421
Formula: C18H22O2
MW: 274.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.4
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass274.187086924
Monoisotopic Mass274.187086924
Topological Polar Surface Area37.3 Ų
Heavy Atom Count20
Formal Charge0
Complexity418
Isotope Atom Count4
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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Alternative Products

CatalogName
CS-T-54273Estrone-d4
CS-EO-03542Estrone Sulfate D4
TRC-H941947-5MG2-Hydroxy Estrone-d4
CS-O-06594Sodium Estrone-d4 Sulfate
HY-146629S-014-Methoxy estrone-d4
TRC-H941952-10MG4-Hydroxy Estrone-d4
HY-113293BS1-01Estrone sulfate-d4 (sodium)
RM-E050812-01Estrone-D4 ß-D-Glucuronide
162389∆8,9-Dehydro Estrone-d4
HY-W008917S1-01Estrone β-D-glucuronide-d4 (sodium)

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