3-Ethynylandrostane-3,17-diol, (3beta,5alpha,17beta)-

Base Information

• Chemical Name: 3-Ethynylandrostane-3,17-diol, (3beta,5alpha,17beta)-
• CAS No.: 10148-98-8
• Molecular Formula: C₂₁H₃₂O₂
• Molecular Weight: 316.484
• NSC Number: 52250
• UNII: 8F401212RO
• DSSTox Substance ID: DTXSID00143946
• Nikkaji Number: J2.790.760A
• Wikidata: Q27148846

Synonyms:10148-98-8;UNII-8F401212RO;8F401212RO;3-Ethynylandrostane-3,17-diol, (3beta,5alpha,17beta)-;NSC 52250;NSC-52250;3-Ethynyl-5alpha-androstane-3beta,17beta-diol;CHEBI:79714;DTXSID00143946;NSC52250;(3beta,5alpha,17beta)-3-ethynylandrostane-3,17-diol;Q27148846;3-ETHYNYL-5.ALPHA.-ANDROSTANE-3.BETA.,17.BETA.-DIOL;5.ALPHA.-ANDROSTANE-3.BETA.,17.BETA.-DIOL, 3-ETHYNYL-;3-ETHYNYLANDROSTANE-3,17-DIOL, (3.BETA.,5.ALPHA.,17.BETA.)-;3.ALPHA.-ETHYNYL-5.ALPHA.-ANDROSTANE-3.BETA.,17.BETA.-DIOL;ANDROSTANE-3,17-DIOL, 3-ETHYNYL-, (3.BETA.,5.ALPHA.,17.BETA.)-

Chemical Property of 3-Ethynylandrostane-3,17-diol, (3beta,5alpha,17beta)-

Chemical Property:

• Vapor Pressure: 3.34E-09mmHg at 25°C
• Boiling Point: 430.1°C at 760 mmHg
• Flash Point: 189.8°C
• Density: 1.11g/cm³
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 316.240230259
• Heavy Atom Count: 23
• Complexity: 547

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4O)C)(C#C)O
• Isomeric SMILES: C[C@]12CC[C@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)(C#C)O

Technology Process of 3-Ethynylandrostane-3,17-diol, (3beta,5alpha,17beta)-

There total 4 articles about 3-Ethynylandrostane-3,17-diol, (3beta,5alpha,17beta)- 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: 74.0%

Stanolone (521-18-6) + acetylenemagnesium bromide (4301-14-8) → (3S,5S,8R,9S,10S,13S,14S,17S)-3-ethynyl-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (10148-98-8)

Guidance literature:

In tetrahydrofuran; at -15 - 20 ℃; for 4h; Inert atmosphere;

DOI:10.1002/anie.201303684

Reference yield:

Stanolone (521-18-6) → (3S,5S,8R,9S,10S,13S,14S,17S)-3-ethynyl-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (10148-98-8)

Guidance literature:

With toluene-4-sulfonic acid; In ethanol; Heating;

Reference yield:

stanolone (521-18-6,571-22-2,571-24-4,2150-84-7,5692-03-5,29873-50-5,35456-91-8,35457-09-1,36027-76-6,64282-57-1,124377-49-7) + acetylene (74-86-2,25067-58-7) → (3S,5S,8R,9S,10S,13S,14S,17S)-3-ethynyl-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (10148-98-8)

Guidance literature:

With potassium tert-butylate; In diethyl ether; benzene;

upstream raw materials:

Stanolone

stanolone

acetylene

acetylenemagnesium bromide

Downstream raw materials:

17β-Hydroxy-3-acetyl-5α-androsten-(2)

3α-ethynyl-3β-hydroxyandrostan-17-one

C₂₉H₃₇NO₄

C₂₈H₃₆O₃

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