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Estriol-d1

CAT: 0804-HY-B0412S1-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-B0412S1-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Estriol-d is the deuterium labeled Estriol. Estriol is an antagonist of the G-protein coupled estrogen receptor in estrogen receptor-negative breast cancer cells.
CAS Number
55727-98-5
UNSPSC
12352005
Target
Endogenous Metabolite; Estrogen Receptor/ERR; Isotope-Labeled Compounds
Type
Isotope-Labeled Compounds
Related Pathways
Metabolic Enzyme/Protease; Others; Vitamin D Related/Nuclear Receptor
Field of Research
Cancer
Solubility
10 mM in DMSO
Smiles
C[C@@]12[C@](C[C@H]([C@]2([2H])O)O)([H])[C@@]3([H])[C@@](CC1)([H])C4=CC=C(O)C=C4CC3
Molecular Formula
C18H23DO3
Molecular Weight
289.39
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216. |[2]Morinaga, A., et al., Effects of sex hormones on Alzheimer's disease-associated beta-amyloid oligomer formation in vitro. Exp Neurol, 2011. 228 (2) : p. 298-302.|[3]Begum, M., et al., Neonatal estrogenic exposure suppresses PTEN-related endometrial carcinogenesis in recombinant mice. Lab Invest, 2006. 86 (3) : p. 286-96.|[4]Hewitt, S.C. and K.S. Korach, Estrogenic activity of bisphenol A and 2,2-bis (p-hydroxyphenyl) -1,1,1-trichloroethane (HPTE) demonstrated in mouse uterine gene profiles. Environ Health Perspect, 2011. 119 (1) : p. 63-70.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

Estriol-d1
CAS Number55727-98-5
PubChem CID71316489
IUPAC Name(8R,9S,13S,14S,16R,17R)-17-deuterio-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
Molecular FormulaC18H24O3
Molecular Weight289.4
XLogP2.5
Topological Polar Surface Area60.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count21
Formal Charge0
Complexity411
SMILES
[2H][C@@]1([C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C)O)O
InChI
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17+,18+/m1/s1/i17D
InChIKey
PROQIPRRNZUXQM-JATCHCLRSA-N
Chemical Structure
2D Structure
2D structure of Estriol-d1
CAS: 55727-98-5
CID: 71316489
Formula: C18H24O3
MW: 289.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight289.4
XLogP32.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass289.17882137
Monoisotopic Mass289.17882137
Topological Polar Surface Area60.7 Ų
Heavy Atom Count21
Formal Charge0
Complexity411
Isotope Atom Count1
Defined Atom Stereocenter Count6
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

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011399Estriol-d1
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367429Estriol 3 (Estriol-3, Estriol) discontinued
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