Pyracrenic acid

Base Information

• Chemical Name: Pyracrenic acid
• CAS No.: 80832-44-6
• Molecular Formula: C39H54 O6
• Molecular Weight: 618.854
• Nikkaji Number: J622.952B
• Wikidata: Q27139003
• Metabolomics Workbench ID: 121390
• ChEMBL ID: CHEMBL1077309
• Mol file: 80832-44-6.mol

Synonyms:pyracrenic acid

Chemical Property of Pyracrenic acid

Chemical Property:

• Vapor Pressure: 2.78E-21mmHg at 25°C
• Boiling Point: 712.1°C at 760 mmHg
• PKA: 4.60±0.70(Predicted)
• Flash Point: 213.2°C
• PSA: 104.06000
• Density: 1.19g/cm³
• LogP: 8.76500
• XLogP3: 10.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 618.39203944
• Heavy Atom Count: 45
• Complexity: 1240

Purity/Quality:

Analysis control,98.0% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C(=O)O
• Isomeric SMILES: CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C(=O)O

Technology Process of Pyracrenic acid

There total 1 articles about Pyracrenic acid 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: 79.0%

3-O-(E)-(3,4-di-O-acetylcaffeoyl)betulinic acid → 3β-trans-(3,4-dihydroxycinnamoyloxy)-20(29)-lupen-28-oic acid (80832-44-6)

Guidance literature:

With potassium carbonate; In methanol; at 20 ℃; for 0.5h;

DOI:10.1248/cpb.56.194

Reference yield:

3β-trans-(3,4-dihydroxycinnamoyloxy)-20(29)-lupen-28-oic acid (80832-44-6) → Betulinic acid (472-15-1)

Guidance literature:

With potassium hydroxide; In ethanol; for 16h; Ambient temperature;

DOI:10.1248/cpb.29.3099

Reference yield:

3β-trans-(3,4-dihydroxycinnamoyloxy)-20(29)-lupen-28-oic acid (80832-44-6) → 3-O-acetylbetulinic acid (10376-50-8,38736-81-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 220 mg / potassium hydroxide / ethanol / 16 h / Ambient temperature

2: 19 mg / pyridine / 6 h / Ambient temperature

With potassium hydroxide; In pyridine; ethanol;

DOI:10.1248/cpb.29.3099

Downstream raw materials:

methyl O,O-dimethylpyracrenate

Betulinic acid

dihydrobetulinic acid

3-O-acetylbetulinic acid