Agelasimine B

Base Information

• Chemical Name: Agelasimine B
• CAS No.: 114216-87-4
• Molecular Formula: C27H45 N5 O
• Molecular Weight: 455.68
• DSSTox Substance ID: DTXSID001047669
• Nikkaji Number: J697.816I,J908.862H
• Wikidata: Q105275817,Q105275816
• Metabolomics Workbench ID: 170158
• Mol file: 114216-87-4.mol

Synonyms:agelasimine B

Chemical Property of Agelasimine B

Chemical Property:

• Vapor Pressure: 8.95E-15mmHg at 25°C
• Boiling Point: 590.2°Cat760mmHg
• PKA: 15.25±0.70(Predicted)
• Flash Point: 310.7°C
• PSA: 68.38000
• Density: 1.15g/cm³
• LogP: 5.37030
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 455.36241108
• Heavy Atom Count: 33
• Complexity: 781

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCC2(C(C1(C)CCC(=CCN3C=NC4=C3C(=N)N(CN4C)C)C)CCCC2(C)C)O
• Isomeric SMILES: C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC/C(=C/CN3C=NC4=C3C(=N)N(CN4C)C)/C)CCCC2(C)C)O