Petasitenine

Base Information

• Chemical Name: Petasitenine
• CAS No.: 60102-37-6
• Deprecated CAS: 60409-50-9
• Molecular Formula: C₁₉H₂₇NO₇
• Molecular Weight: 381.426
• UNII: 737TK4X375
• Metabolomics Workbench ID: 70406
• Wikidata: Q27107643
• Mol file: 60102-37-6.mol

Synonyms:petasitenine

Chemical Property of Petasitenine

Chemical Property:

• Melting Point: 129.5°C
• Refractive Index: 1.5180 (estimate)
• Boiling Point: 508.82°C (rough estimate)
• PKA: 12.75±0.60(Predicted)
• Flash Point: 325.6oC
• PSA: 105.67000
• Density: 1.2977 (rough estimate)
• LogP: 0.15860
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 0
• Exact Mass: 381.17875220
• Heavy Atom Count: 27
• Complexity: 690

Purity/Quality:

98%min ^*data from raw suppliers

PETASITENINE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC2(C(O2)C)C(=O)OC3CCN(CC=C(C3=O)COC(=O)C1(C)O)C
• Isomeric SMILES: C[C@@H]1C[C@@]2([C@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\C3=O)/COC(=O)[C@]1(C)O)C
• Description: A pyrrolizidine alkaloid, petasitenine occurs, together with neopetasitenine (q.v.) in Petasites japonicus Maxim. Like the accompanying base, it possesses strong hepatotoxic properties.

Technology Process of Petasitenine

There total 1 articles about Petasitenine 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:

→ Otosenin (16958-29-5,60102-37-6)

Guidance literature:

Florosenin, KOH;

DOI:10.1021/jo01273a047