Agelasimine A

Base Information

• Chemical Name: Agelasimine A
• CAS No.: 114216-85-2
• Molecular Formula: C27H43 N5 O
• Molecular Weight: 453.66
• DSSTox Substance ID: DTXSID601047655
• Nikkaji Number: J696.529F,J908.861J
• Wikidata: Q110188359
• Metabolomics Workbench ID: 170157
• Mol file: 114216-85-2.mol

Synonyms:agelasimine A

Chemical Property of Agelasimine A

Chemical Property:

• Vapor Pressure: 1.11E-15mmHg at 25°C
• Boiling Point: 608.9°Cat760mmHg
• Flash Point: 322.1°C
• PSA: 68.23000
• Density: 1.14g/cm³
• LogP: 5.02040
• XLogP3: 5.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 453.34676101
• Heavy Atom Count: 33
• Complexity: 819

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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