Tetrahydrodeoxycortisol

Base Information

• Chemical Name: Tetrahydrodeoxycortisol
• CAS No.: 68-60-0
• Molecular Formula: C21H34 O4
• Molecular Weight: 350.499
• European Community (EC) Number: 200-691-0
• NSC Number: 53901
• DSSTox Substance ID: DTXSID001018945
• Nikkaji Number: J39.545E
• Wikidata: Q27116008
• Metabolomics Workbench ID: 36986
• Mol file: 68-60-0.mol

Synonyms:3 alpha, 17,21-trihydroxy-5 beta-pregnan-20-one;3alpha,5beta-THS;5 beta-pregnane-3alpha,17alpha,21-triol-20-one;tetrahydro compound S;tetrahydro-11-deoxycortisol;tetrahydro-Reichstein's substance S;tetrahydrodeoxycortisol;trihydroxypregnanone

Chemical Property of Tetrahydrodeoxycortisol

Chemical Property:

• Vapor Pressure: 2.55E-12mmHg at 25°C
• Melting Point: 224-226 °C
• Boiling Point: 505.1°C at 760 mmHg
• PKA: 12.65±0.70(Predicted)
• Flash Point: 273.4°C
• PSA: 77.76000
• Density: 1.186g/cm³
• LogP: 2.68250
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 350.24570956
• Heavy Atom Count: 25
• Complexity: 562

Purity/Quality:

98%min ^*data from raw suppliers

Tetrahydro-11-deoxyCortisol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C)O
• Isomeric SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O

Technology Process of Tetrahydrodeoxycortisol

There total 30 articles about Tetrahydrodeoxycortisol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

3β,21-diacetoxy-5α-pregnan-17α-ol-20-one (6003-22-1) → 3β,5α-Tetrahydro Reichstein's Substance S (68-60-0,601-01-4,601-03-6,7635-25-8,7694-32-8,97170-01-9,516-47-2)

Guidance literature:

With water; potassium hydroxide; In methanol; for 2h;

DOI:10.1016/j.steroids.2011.01.006

Reference yield: 75.0%

21-acetoxy-3α,17α-dihydroxy-5β-pregnan-20-one (16065-01-3) → tetrahydrodeoxycortisol (68-60-0)

Guidance literature:

With sodium methylate; In methanol; at 20 ℃; for 1.5h;

DOI:10.1248/cpb.58.344

Reference yield: 34.0%

Cortexolone (152-58-9) → 3β,5α-Tetrahydro Reichstein's Substance S (68-60-0,601-01-4,601-03-6,7635-25-8,7694-32-8,97170-01-9,516-47-2) + 17α-21-dihydroxy-5-α-pregnane-3,20-dione (312-99-2)

Guidance literature:

In ethanol; at 24 - 26 ℃; for 96h; Penicillium decumbens ATCC 10436, potato dextrose broth;

DOI:10.1016/0039-128X(95)00071-W

upstream raw materials:

Cortexolone

5β-pregnan-17α,21-diol-3,20-dione

5β-dihydro-11-deoxycortisol 21-acetate

17,21-dihydroxy-20-oxo-5β-pregnan-3α-yl β-D-glucopyranosiduronic acid

Downstream raw materials:

androstanedione

(20R)-5α-pregnanetetrol-(3β,17,20,21)

Refernces

Preparation of haptens for use in immunoassays of tetrahydro-11-deoxycortisol and its glucuronides.

10.1248/cpb.31.4001

The research focuses on the development of immunoassays for tetrahydro-11-deoxycortisol (THS) and its glucuronides. Various haptenic derivatives, including the 3-hemisuccinate (15), 21-hemisuccinate (8), 3-hemiglutarate (16), 21-hemiglutarate (9), and glucuronides (19, 23, 25) of THS, were synthesized starting from 11-deoxycortisol 21-acetate (1). These derivatives were used to produce anti-THS 3-glucuronide antisera in rabbits and to prepare enzyme-labeled antigens for immunoassays. The antisera demonstrated binding affinities to the enzyme-labeled antigens, and the binding was inhibited by the glucuronide (19) in the enzyme immunoassay procedure. Key chemicals involved in the research include 11-deoxycortisol 21-acetate, succinic anhydride, glutaric anhydride, tert-butyldimethylsilyl chloride, and various reagents for the Koenigs-Knorr reaction, such as silver carbonate and methyl 1-bromo-1-deoxy-2,3,4-tri-O-acetyl-α-D-glucopyranuronate.

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