Bryophyllin A

Base Information

• Chemical Name: Bryophyllin A
• CAS No.: 105608-32-0
• Molecular Formula: C26H32 O8
• Molecular Weight: 472.52748
• DSSTox Substance ID: DTXSID801317555
• Nikkaji Number: J181.401J
• Wikidata: Q104395755
• Metabolomics Workbench ID: 142013
• ChEMBL ID: CHEMBL521354
• Mol file: 105608-32-0.mol

Synonyms:bryophyllin A;bryophyllin-A;bryotoxin C

Chemical Property of Bryophyllin A

Chemical Property:

• Vapor Pressure: 7.63E-20mmHg at 25°C
• Boiling Point: 653.4°Cat760mmHg
• Flash Point: 221.7°C
• PSA: 115.43000
• Density: 1.44g/cm³
• LogP: 2.25120
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 472.20971797
• Heavy Atom Count: 34
• Complexity: 1040

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CC(C3C(C1(CCC2C4=COC(=O)C=C4)O)CCC56C3(C7CC(C5)OC(O7)(O6)C)C=O)O
• Isomeric SMILES: C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O)O