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Tetrahydrodeoxycorticosterone-d3

CAT: 0804-HY-113346S-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-113346S-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Tetrahydrodeoxycorticosterone-d3 is the deuterium labeled Tetrahydrodeoxycorticosterone. Tetrahydrodeoxycorticosterone, an neurosteroid, is a potent positive allosteric modulator (PAM) of GABAA receptor. Tetrahydrodeoxycorticosterone has potent neuroinhibitory properties[1][2][3].
CAS Number
72205-58-4
Product Name Alternative
Tetrahydro-11-deoxycorticosterone-d3
UNSPSC
12352211
Target
Endogenous Metabolite; GABA Receptor; Isotope-Labeled Compounds
Related Pathways
Membrane Transporter/Ion Channel; Metabolic Enzyme/Protease; Neuronal Signaling; Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Neurological Disease
Purity
99.53
Solubility
DMSO : 100 mg/mL (ultrasonic; warming)
Smiles
C[C@@]12[C@](CC[C@]2([2H])C(C([2H])([2H])O)=O)([H])[C@@]3([H])[C@@](CC1)([H])[C@@]4([C@](C[C@@H](CC4)O)([H])CC3)C
Molecular Formula
C21H31D3O3
Molecular Weight
337.51
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019;53 (2) :211-216.|[2]Hua-Jun Feng, et al. Comparison of αβδ and αβγ GABA A receptors: Allosteric modulation and identification of subunit arrangement by site-selective general anesthetics. Pharmacol Res. 2018 Jul;133:289-300.|[3]Roger F Butterworth. Neurosteroids in hepatic encephalopathy: Novel insights and new therapeutic opportunities. J Steroid Biochem Mol Biol. 2016 Jun;160:94-7.
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

5beta-Pregnan-3alpha,21-diol-20-one-17alpha,21,21-d3
CAS Number72205-58-4
PubChem CID131884030
IUPAC Name2,2-dideuterio-1-[(3R,5R,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
Molecular FormulaC21H34O3
Molecular Weight337.5
XLogP4.2
Topological Polar Surface Area57.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count24
Formal Charge0
Complexity517
SMILES
[2H][C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)C(=O)C([2H])([2H])O
InChI
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14-,15+,16+,17+,18-,20+,21+/m1/s1/i12D2,18D
InChIKey
CYKYBWRSLLXBOW-DHUHUZQJSA-N
Chemical Structure
2D Structure
2D structure of 5beta-Pregnan-3alpha,21-diol-20-one-17alpha,21,21-d3
CAS: 72205-58-4
CID: 131884030
Formula: C21H34O3
MW: 337.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight337.5
XLogP34.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass337.26962518
Monoisotopic Mass337.26962518
Topological Polar Surface Area57.5 Ų
Heavy Atom Count24
Formal Charge0
Complexity517
Isotope Atom Count3
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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