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Diethylstilbestrol-d8

CAT: 0804-HY-14598S-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-14598S-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Diethylstilbestrol-d8 is the deuterium labeled Diethylstilbestrol. Diethylstilbestrol, a synthetic nonsteroidal estrogen used in the treatment of menopausal and postmenopausal disorders[1][2].
CAS Number
91318-10-4
UNSPSC
12352005
Hazard Statement
H350, H360, H362, H372, H411
Target
Estrogen Receptor/ERR
Type
Isotope-Labeled Compounds
Related Pathways
Vitamin D Related/Nuclear Receptor
Field of Research
Endocrinology; Cancer
Purity
99.74
Solubility
DMSO : 50 mg/mL (ultrasonic; warming)
Smiles
CC([2H])([2H])/C(C1=CC([2H])=C(C([2H])=C1)O)=C(C2=CC([2H])=C(C([2H])=C2)O)/C([2H])([2H])C
Molecular Formula
C18H12D8O2
Molecular Weight
276.40
Precautions
H350, H360, H362, H372, H411
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Troisi, R., et al., Medical conditions among adult offspring prenatally exposed to diethylstilbestrol. Epidemiology, 2013. 24 (3) : p. 430-8.|[3]Kebir, O. and M.O. Krebs, Diethylstilbestrol and risk of psychiatric disorders: a critical review and new insights. World J Biol Psychiatry, 2012. 13 (2) : p. 84-95.
Shipping Conditions
Room Temperature
Storage Conditions
-20°C, 3 years; 4°C, 2 years (Powder)
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8
CAS Number91318-10-4
PubChem CID12312955
IUPAC Name2,6-dideuterio-4-[(E)-2,2,5,5-tetradeuterio-4-(3,5-dideuterio-4-hydroxyphenyl)hex-3-en-3-yl]phenol
Molecular FormulaC18H20O2
Molecular Weight276.4
XLogP5.1
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count20
Formal Charge0
Complexity286
SMILES
[2H]C1=CC(=CC(=C1O)[2H])/C(=C(/C2=CC(=C(C(=C2)[2H])O)[2H])\C([2H])([2H])C)/C([2H])([2H])C
InChI
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+/i3D2,4D2,9D,10D,11D,12D
InChIKey
RGLYKWWBQGJZGM-XWCVKCCGSA-N
Chemical Structure
2D Structure
2D structure of trans-Diethyl-1,1,1',1'-stilbestrol-3,3',5,5'-d8
CAS: 91318-10-4
CID: 12312955
Formula: C18H20O2
MW: 276.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight276.4
XLogP35.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass276.196543844
Monoisotopic Mass276.196543844
Topological Polar Surface Area40.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity286
Isotope Atom Count8
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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