Pregnanetriol

Base Information

• Chemical Name: Pregnanetriol
• CAS No.: 1098-45-9
• Deprecated CAS: 27178-64-9
• Molecular Formula: C21H36 O3
• Molecular Weight: 336.515
• European Community (EC) Number: 214-148-0,237-708-6
• NSC Number: 52760
• UNII: 43822S61TB
• DSSTox Substance ID: DTXSID00911364
• Nikkaji Number: J217.212G
• Wikipedia: Pregnanetriol
• Wikidata: Q7239897
• Metabolomics Workbench ID: 38816
• ChEMBL ID: CHEMBL1878246
• Mol file: 1098-45-9.mol

Synonyms:5-beta-Pregnane-3,17,20-triol;5beta-Pregnane-3alpha,17alpha,20alpha-triol;Pregnanetriol

Chemical Property of Pregnanetriol

Chemical Property:

• Appearance/Colour: WHITE POWDER
• Vapor Pressure: 8.35E-11mmHg at 25°C
• Melting Point: 254～255℃
• Boiling Point: 469.9 °C at 760 mmHg
• PKA: 14.80±0.70(Predicted)
• Flash Point: 208.2 °C
• PSA: 60.69000
• Density: 1.123 g/cm³
• LogP: 3.50190
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: chloroform/methanol (9:1): 50 mg/mL, clear, colorless
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 336.26644501
• Heavy Atom Count: 24
• Complexity: 507

Purity/Quality:

98%,99%, ^*data from raw suppliers

Pregnanetriol-d4 ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C1(CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C)O)O
• Isomeric SMILES: C[C@@H]([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)O)O
• Uses: Pregnanetriol is a steroid present at elevated levels in the urine of patients with congenital adrenal hyperplasma. During treatment with cortisol replacement, elevated urine Pregnanetriol levels indi cate insufficient dosage of cortisol. Pregnanetriol is also one of the urinary marker for adrenal incidentaloma. Pregnanetriol is a metabolite of Androstenedione (A637550). Labelled Pregnanetriol, a steroid present at elevated levels in the urine of patients with congenital adrenal hyperplasma. During treatment with cortisol replacement, elevated urine Pregnanetriol leve ls indicate insufficient dosage of cortisol. Pregnanetriol is also one of the urinary marker for adrenal incidentaloma. Pregnanetriol is a metabolite of Androstenedione (A637550). Labelled Pregnanetriol, a steroid present at elevated levels in the urine of patients with congenital adrenal hyperplasma. During treatment with cortisol replacement, elevated urine Pregnanetriol levels indicate insufficient dosage of cortisol. Pregnanetriol is also one of the urinary marker for adrenal incidentaloma. Pregnanetriol is a metabolite of Androstenedione (A637550).

Technology Process of Pregnanetriol

There total 18 articles about Pregnanetriol 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:

ethylamine (75-04-7,85404-22-4) + 16α,17-epoxy-5β-pregnane-3,20-dione (974-25-4) → 5β-pregnane-3α,17α,20β-tetraol (1098-45-9) + pregnanediol (80-92-2) + 5β-pregnane-3α,16α,20αF-triol (4362-97-4)

Guidance literature:

DOI:10.1021/jo01090a021

Reference yield:

3α,17-dihydroxy-5β-pregnan-20-one (570-52-5) → 5β-pregnane-3α,17α,20β-tetraol (1098-45-9)

Guidance literature:

Multi-step reaction with 2 steps

1: Br₂

2: NaBH₄ / dimethylformamide

With sodium tetrahydroborate; bromine; In N,N-dimethyl-formamide;

DOI:10.1021/jo01269a001

Reference yield:

21-bromo-3α,17-dihydroxy-5β-pregnan-20-one (88903-68-8) → 5β-pregnane-3α,17α,20β-tetraol (1098-45-9)

Guidance literature:

With sodium tetrahydroborate; In N,N-dimethyl-formamide;

DOI:10.1021/jo01269a001

upstream raw materials:

3α,17-dihydroxy-5β-pregnan-20-one

3α,20α_F-diacetoxy-17,20β_F-epoxy-5β-pregnane

21-bromo-3α,17-dihydroxy-5β-pregnan-20-one

(3R,5S,8R,9S,10S,13S,14S,17R)-17-((S)-1-Hydroxy-ethyl)-10,13-dimethyl-2,3,4,5,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

Downstream raw materials:

Etiocholanolone

acetaldehyde

17,20α_F-phenylboranediyldioxy-(5β)-pregnan-3α-ol

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