3beta-Hydroxy-16-methylpregna-5,16-dien-20-one

Base Information

• Chemical Name: 3beta-Hydroxy-16-methylpregna-5,16-dien-20-one
• CAS No.: 1808-63-5
• Molecular Formula: C22H32 O2
• Molecular Weight: 328.495
• European Community (EC) Number: 217-311-4
• DSSTox Substance ID: DTXSID40939385
• Nikkaji Number: J111.651G
• Wikidata: Q82915856
• Mol file: 1808-63-5.mol

Synonyms:1808-63-5;3beta-Hydroxy-16-methylpregna-5,16-dien-20-one;EINECS 217-311-4;1-[(3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13,16-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone;Pregna-5,16-dien-20-one, 3.beta.-hydroxy-16-methyl-;Pregna-5,16-dien-20-one, 3-hydroxy-16-methyl-, (3beta)-;Pregna-5,16-dien-20-one, 3-hydroxy-16-methyl-, (3.beta.)-;SCHEMBL8643228;DTXSID40939385;3-Hydroxy-16-methylpregna-5,16-dien-20-one;3-Hydroxy-16-methylpregna-5,16-dien-20-one #

Chemical Property of 3beta-Hydroxy-16-methylpregna-5,16-dien-20-one

Chemical Property:

• Boiling Point: 465.5°Cat760mmHg
• Flash Point: 198°C
• PSA: 37.30000
• Density: 1.09g/cm³
• LogP: 4.82550
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 328.240230259
• Heavy Atom Count: 24
• Complexity: 642

Purity/Quality:

99% ^*data from raw suppliers

16-Methyl-16-dehydropregnenolone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2(CCC3C(C2C1)CC=C4C3(CCC(C4)O)C)C)C(=O)C
• Isomeric SMILES: CC1=C([C@]2(CC[C@H]3[C@H]([C@@H]2C1)CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)C

Technology Process of 3beta-Hydroxy-16-methylpregna-5,16-dien-20-one

There total 8 articles about 3beta-Hydroxy-16-methylpregna-5,16-dien-20-one 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:

16-methylpregna-5,16-dien-3β-ol-20-one acetate (982-06-9) → 16-methyl-16-Pregnenolone (1808-63-5)

Guidance literature:

With potassium hydroxide;

Reference yield:

methanol (67-56-1) + 16-methylpregna-5,16-dien-3β-ol-20-one acetate (982-06-9) → 16-methyl-16-Pregnenolone (1808-63-5) + 16-methylpregna-5,16-dien-3β-ol-21-ic acid (121238-03-7) + methyl ester of 16-methylpregna-5,16-dien-3β-ol-21-ic acid (121238-05-9)

Guidance literature:

With potassium hydroxide; [bis(acetoxy)iodo]benzene; In chloroform; at 20 - 25 ℃; for 0.75h; Yield given. Yields of byproduct given;

DOI:10.1007/BF00959895

Reference yield:

16-methylpregna-5,16-dien-3β-ol-20-one acetate (982-06-9) → 16-methyl-16-Pregnenolone (1808-63-5) + 16-methylpregna-5,16-dien-3β-ol-21-ic acid (121238-03-7) + methyl ester of 16-methylpregna-5,16-dien-3β-ol-21-ic acid (121238-05-9)

Guidance literature:

With potassium hydroxide; [bis(acetoxy)iodo]benzene; In methanol; chloroform; at 20 - 25 ℃; for 0.75h; Yield given. Yields of byproduct given;

DOI:10.1007/BF00959895

upstream raw materials:

16-methylpregna-5,16-dien-3β-ol-20-one acetate

methanol

Downstream raw materials:

16β-methylpregnenolone

Refernces