7alpha-Thiomethylspironolactone

Base Information

• Chemical Name: 7alpha-Thiomethylspironolactone
• CAS No.: 38753-77-4
• Molecular Formula: C23H32 O3 S
• Molecular Weight: 388.571
• UNII: 0YU66JY4WL
• DSSTox Substance ID: DTXSID80959567
• Nikkaji Number: J355.716B
• Wikipedia: 7%CE%B1-Thiomethylspironolactone
• ChEMBL ID: CHEMBL3544705
• Mol file: 38753-77-4.mol

Synonyms:7 alpha-thiomethylspirolactone;7 alpha-thiomethylspironolactone;7-thiomethylspirolactone;7alpha-thiomethyl-SL

Chemical Property of 7alpha-Thiomethylspironolactone

Chemical Property:

• Melting Point: 210-212°C
• Boiling Point: 572.8°Cat760mmHg
• Flash Point: 288.9°C
• PSA: 68.67000
• Density: 1.2g/cm³
• LogP: 4.93560
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 388.20721605
• Heavy Atom Count: 27
• Complexity: 729

Purity/Quality:

97% ^*data from raw suppliers

7α-ThiomethylSpironolactone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(=O)C=C1CC(C3C2CCC4(C3CCC45CCC(=O)O5)C)SC
• Isomeric SMILES: C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C)SC
• Uses: A metabolite of Spironolactone

Technology Process of 7alpha-Thiomethylspironolactone

There total 6 articles about 7alpha-Thiomethylspironolactone 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: 77.0%

3-(3-oxo-7α-thio-17β-hydroxy-4-androsten-17α-yl)propionic acid γ-lactone (38753-76-3) + methyl iodide (74-88-4) → 7-Thiomethylspirolactone (38753-77-4)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20 ℃; for 0.5h; Reagent/catalyst; Solvent; Time;

DOI:10.1016/j.steroids.2012.09.005

Reference yield: 69.0%

methylthiol (74-93-1) + canrenone (976-71-6) → 7-Thiomethylspirolactone (38753-77-4)

Guidance literature:

With piperidine; at 10 ℃;

DOI:10.1016/j.steroids.2007.03.011

Reference yield:

3-(3-oxo-7α-thio-17β-hydroxy-4-androsten-17α-yl)propionic acid γ-lactone (38753-76-3) + methyl iodide (74-88-4) → canrenone (976-71-6) + 7-Thiomethylspirolactone (38753-77-4)

Guidance literature:

With sodium hydride; In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1016/j.steroids.2012.09.005

upstream raw materials:

methylthiol

canrenone

3-(3-oxo-7α-thio-17β-hydroxy-4-androsten-17α-yl)propionic acid γ-lactone

methyl iodide

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