Ergotoxine

Base Information

• Chemical Name: Ergotoxine
• CAS No.: 8006-25-5
• Molecular Formula: C98H119N15O15
• Molecular Weight: 1747.08
• UNII: 13GR36R05G
• DSSTox Substance ID: DTXSID90230056
• Wikidata: Q27251515
• Mol file: 8006-25-5.mol

Synonyms:ergotoxin;ergotoxine

Chemical Property of Ergotoxine

Chemical Property:

• Melting Point: ~190° (dec) (solvent-free base)
• Boiling Point: 865.2oC at 760 mmHg
• Flash Point: 477.1oC
• PSA: 121.70000
• Density: 1.47g/cm3
• LogP: 1.66960
• Storage Temp.: −20°C
• Solubility.: aqueous buffer: soluble
• XLogP3: 1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 519.24816917
• Heavy Atom Count: 38
• Complexity: 1100

Purity/Quality:

99%, ^*data from raw suppliers

ERGTOXIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1(C(=O)N2CC(=O)N3CCCC3C2(O1)O)NC(=O)C4CN(C5CC6=CNC7=CC=CC(=C67)C5=C4)C
• Isomeric SMILES: CC(C)[C@@]1(C(=O)N2CC(=O)N3CCC[C@H]3[C@@]2(O1)O)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C