Ligularine

Base Information

• Chemical Name: Ligularine
• CAS No.: 34429-54-4
• Molecular Formula: C23H32 N O9
• Molecular Weight: 466.5009
• Mol file: 34429-54-4.mol

Synonyms:Ligularine;34429-54-4;Ligularine (conjugate acid);[(4Z)-7-acetyloxy-4-ethylidene-17-hydroxy-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadec-11-en-5-yl] acetate;(12xi,13xi)-12,14-Diacetoxy-8-hydroxy-4-methyl-11,16-dioxosenecionan-4-ium;Senecionanium, 12,14-bis(acetyloxy)-8-hydroxy-4-methyl-11,16-dioxo-, (12.xi.,13.xi.)-;AKOS040747090;Senecionanium, 12,14-bis(acetyloxy)-8-hydroxy-4-methyl-11,16-dioxo-, (12E,13E)-

Chemical Property of Ligularine

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 125.43000
• Density: g/cm³
• LogP: 0.72860
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 466.20770660
• Heavy Atom Count: 33
• Complexity: 940

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=C1C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
• Isomeric SMILES: C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C
• Description: A member of the family of hepatotoxic alkaloids, this base occurs in Ligularia brachyphylla Hand-Mass., L. dentata Hara and L. elegans Casso The alkaloid has [α]24D - 34° (c 0.S2, CHCI3) and has not yet been obtained in a crystalline form.