Moxestrol

Base Information

• Chemical Name: Moxestrol
• CAS No.: 34816-55-2
• Molecular Formula: C21H26O3
• Molecular Weight: 326.436
• UNII: 6923NT44OW
• ChEMBL ID: CHEMBL1628161
• DSSTox Substance ID: DTXSID8022375
• Metabolomics Workbench ID: 154229
• NCI Thesaurus Code: C87229
• Nikkaji Number: J17.707E
• Wikidata: Q10858994
• Wikipedia: Moxestrol
• Mol file: 34816-55-2.mol

Synonyms:11 beta-methoxyethinylestradiol;11-beta-methoxy-17-alpha-ethinylestradiol;11-beta-methoxy-17alpha-ethynylestradiol;MOX estrogen;moxesterol;moxestrel;moxestrol;moxestrol, (11alpha,17alpha)-isomer;R 2858;RU 16117;RU-16117;RU-2858

Chemical Property of Moxestrol

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 280°
• Refractive Index: 1.4700 (estimate)
• Boiling Point: 477.7°Cat760mmHg
• PKA: 10.16±0.70(Predicted)
• Flash Point: 242.7°C
• PSA: 49.69000
• Density: 1.22g/cm³
• LogP: 3.23750
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 326.18819469
• Heavy Atom Count: 24
• Complexity: 551

Purity/Quality:

99% ,98%,Electron Grade , ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CC(C3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O)OC
• Isomeric SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O)OC
• Therapeutic Function: Estrogen

Technology Process of Moxestrol

There total 10 articles about Moxestrol 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:

(8S,9S,11S,13S,14S,17R)-17-Ethynyl-11-methoxy-3-(1-methoxy-1-methyl-ethoxy)-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol → moxestrol (34816-55-2)

Guidance literature:

With methanol; acetyl chloride; In ethyl acetate;

DOI:10.1021/jm00003a005

Reference yield:

estra-4,9(10)-diene-11β,17β-diol-3-one (2299-08-3) → moxestrol (34816-55-2)

Guidance literature:

Multi-step reaction with 4 steps

1: aq. HClO₄ / CH₂Cl₂

2: Pd-MgO / methanol / Heating

3: (oxidation)

4: KOCMe₂Et / 2-methyl-butan-2-ol; dioxane

With perchloric acid; potassium 2-methylbutan-2-olate; Pd-MgO; In 1,4-dioxane; methanol; tert-Amyl alcohol; dichloromethane;

Reference yield:

11β-hydroxyestr-4,10-diene-3,17-dione → moxestrol (34816-55-2)

Guidance literature:

Multi-step reaction with 3 steps

1: aq. HClO₄ / CH₂Cl₂

2: Pd-MgO / methanol / Heating

3: KOCMe₂Et / 2-methyl-butan-2-ol; dioxane

With perchloric acid; potassium 2-methylbutan-2-olate; Pd-MgO; In 1,4-dioxane; methanol; tert-Amyl alcohol; dichloromethane;

upstream raw materials:

11β-methoxyestrone

acetylene

11beta-Methoxyestradiol

estra-4,9(10)-diene-11β,17β-diol-3-one

Downstream raw materials:

11β-Methoxy-19-nor-17α-pregna-1,3,5(10)trien-20-yn-2,3,17β-triol