3-Hydroxypregna-5,16-dien-20-one 3-acetate

Base Information

• Chemical Name: 3-Hydroxypregna-5,16-dien-20-one 3-acetate
• CAS No.: 38521-84-5
• Molecular Formula: C23H32O3
• Molecular Weight: 356.505
• European Community (EC) Number: 253-986-1
• DSSTox Substance ID: DTXSID50191851
• Nikkaji Number: J294.689K
• Wikidata: Q83064439
• Mol file: 38521-84-5.mol

Synonyms:3-Hydroxypregna-5,16-dien-20-one 3-acetate;EINECS 253-986-1;38521-84-5;20-Oxopregna-5,16-dien-3-yl acetate #;SCHEMBL1982398;DTXSID50191851;3-acetoxy-pregna-5,16-dien-20-one;5,16-Pregnadien-3-ol-21-one acetate;5,16-Pregnadiene, 3-acetoxy-20-oxo-;3-(Acetyloxy)pregna-5,16-dien-20-one;pregna-5,16-dien-3-ol-20-one acetate;Pregnan-5,16-dien-3-ol-20-one acetate;[(8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Chemical Property of 3-Hydroxypregna-5,16-dien-20-one 3-acetate

Chemical Property:

• Vapor Pressure: 8.38E-09mmHg at 25°C
• Boiling Point: 464.4°Cat760mmHg
• Flash Point: 200.1°C
• Density: 1.11g/cm³
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 356.23514488
• Heavy Atom Count: 26
• Complexity: 702

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C
• Isomeric SMILES: CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(C4)OC(=O)C)C)C

Technology Process of 3-Hydroxypregna-5,16-dien-20-one 3-acetate

There total 16 articles about 3-Hydroxypregna-5,16-dien-20-one 3-acetate 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: 98.0%

3β-Hydroxy-Δ5.16-pregnadienon-(20) (1162-53-4,104010-41-5) + acetic acid (64-19-7,77671-22-8) → 3β-acetoxy-pregna-5,16-dien-20-one (979-02-2,38521-84-5,95720-31-3,122405-61-2)

Guidance literature:

With chloro-trimethyl-silane; at 20 ℃;

Reference yield: 77.0%

C37H50O5 → 3β-acetoxy-pregna-5,16-dien-20-one (979-02-2,38521-84-5,95720-31-3,122405-61-2)

Guidance literature:

With dihydrogen peroxide; sodium acetate; vanadia; Aliquat 336; In water; at 75 ℃; for 5h;

DOI:10.1039/c2gc16328d

Reference yield: 74.0%

C36H48O5 → 3β-acetoxy-pregna-5,16-dien-20-one (979-02-2,38521-84-5,95720-31-3,122405-61-2)

Guidance literature:

With dihydrogen peroxide; sodium acetate; vanadia; Aliquat 336; In water; at 75 ℃; for 5.5h;

DOI:10.1039/c2gc16328d

upstream raw materials:

3β-Hydroxy-Δ^5.16-pregnadienon-(20)

acetic acid

Downstream raw materials:

3β-Hydroxy-Δ^5.16-pregnadienon-(20)

Acetic acid 17-acetyl-10,13-dimethyl-16-phenylsulfanyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester

Δ¹⁶-5-α-Pregnenolon

3β-acetoxy-pregn-5-en-20-one

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