Atamestane

Base Information

• Chemical Name: Atamestane
• CAS No.: 96301-34-7
• Molecular Formula: C20H26 O2
• Molecular Weight: 298.42
• UNII: 62GA3K28B6
• DSSTox Substance ID: DTXSID30869268
• Nikkaji Number: J401.576B
• Wikipedia: Atamestane
• Wikidata: Q4812727
• NCI Thesaurus Code: C1224
• Metabolomics Workbench ID: 153227
• ChEMBL ID: CHEMBL2105987
• Mol file: 96301-34-7.mol

Synonyms:1-methyl-1,4-androstadiene-3,17-dione;atamestane;SH 489;SH-489;SH489

Chemical Property of Atamestane

Chemical Property:

• Vapor Pressure: 4.78E-08mmHg at 25°C
• Boiling Point: 443°Cat760mmHg
• Flash Point: 165.2°C
• PSA: 34.14000
• Density: 1.12g/cm³
• LogP: 4.25350
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 298.193280068
• Heavy Atom Count: 22
• Complexity: 626

Purity/Quality:

99% ^*data from raw suppliers

ATAMESTANUM 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=O)C=C2C1(C3CCC4(C(C3CC2)CCC4=O)C)C
• Isomeric SMILES: CC1=CC(=O)C=C2[C@]1([C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4=O)C)C
• Recent ClinicalTrials: Phase III Study of Atamestane Plus Toremifene Versus Letrozole in Advanced Breast Cancer
• Therapeutic Function: Aromatase inhibitor

Technology Process of Atamestane

There total 10 articles about Atamestane 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: 97.0%

17β-hydroxy-1-methyl-1,4-androstadiene-3-one (7750-80-3) → atamestane (96301-34-7)

Guidance literature:

With tetrapropylammonium perruthennate; 4 A molecular sieve; 4-methylmorpholine N-oxide; In dichloromethane; for 0.5h; Ambient temperature;

DOI:10.1080/00397919508015502

Reference yield: 88.0%

1-methyl-androsta-1,4-diene-3,17-dione-17-ethylene ketal → atamestane (96301-34-7)

Guidance literature:

With sulfuric acid; In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; ethanol; ethyl acetate;

Reference yield: 80.2%

→ atamestane (96301-34-7)

Guidance literature:

upstream raw materials:

17β-hydroxy-1-methyl-5α-androst-1-en-3-one

17β-hydroxy-1-methyl-1,4-androstadiene-3-one

17β-acetoxy-1-methyl-androsta-1,4-dien-3-one

17β-acetyloxy-1α-methyl-5α-androstan-3-one

Downstream raw materials:

C₂₉H₅₄O₂Si₄

(3aS,4S,7aS)-4-[2-(5-Hydroxy-2,3-dimethyl-phenyl)-ethyl]-7a-methyl-octahydro-inden-1-one

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