Cimigenol

Base Information

• Chemical Name: Cimigenol
• CAS No.: 3779-59-7
• Molecular Formula: C₃₀H₄₈O₅
• Molecular Weight: 488.708
• UNII: SN559V4Y83
• Metabolomics Workbench ID: 35192
• Nikkaji Number: J8.251A
• Wikidata: Q27117258
• Mol file: 3779-59-7.mol

Synonyms:(23R,24S)-16,23-16,24-diepoxy-9,19-cyclolanostan-3beta,15alpha,25-triol;Cimigenol

Chemical Property of Cimigenol

Chemical Property:

• Melting Point: 227.5-228.5°
• Boiling Point: 610.6°Cat760mmHg
• PKA: 14.34±0.29(Predicted)
• Flash Point: 323.1°C
• PSA: 79.15000
• Density: 1.22g/cm³
• LogP: 4.65810
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 488.35017463
• Heavy Atom Count: 35
• Complexity: 962

Purity/Quality:

95%-98% ^*data from raw suppliers

Cimigenol 99.79% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)O)C)O2)C(C)(C)O
• Isomeric SMILES: C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O)C)O2)C(C)(C)O

Technology Process of Cimigenol

There total 3 articles about Cimigenol 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:

24-O-acetylhydroshengmanol 3-O-β-D-xylopyranoside (78213-32-8) → cimigenol (3779-59-7,57943-48-3)

Guidance literature:

With sulfuric acid; water; In methanol; for 4h; Heating;

DOI:10.1248/cpb.29.955

Reference yield:

24-O-acetylhydroshengmanol (78275-43-1) → cimigenol (3779-59-7,57943-48-3) + 25-O-acetylcimigenol (24399-54-0)

Guidance literature:

With sulfuric acid; water; In methanol; for 2h; Heating;

DOI:10.1248/cpb.29.955

Reference yield:

→ cimigenol (3779-59-7,57943-48-3)

Guidance literature:

Cimigenon, NaBH4, aq.MeOH (ca.12h RT);

upstream raw materials:

24-O-acetylhydroshengmanol

24-O-acetylhydroshengmanol 3-O-β-D-xylopyranoside

Refernces