Bryotoxin A

Base Information

• Chemical Name: Bryotoxin A
• CAS No.: 101329-50-4
• Molecular Formula: C₃₂H₄₂O₁₂
• Molecular Weight: 618.678
• DSSTox Substance ID: DTXSID90906062
• Nikkaji Number: J2.767.227B
• Wikidata: Q27105988
• Metabolomics Workbench ID: 68966
• Mol file: 101329-50-4.mol

Synonyms:bryotoxin A

Chemical Property of Bryotoxin A

Chemical Property:

• Vapor Pressure: 2.79E-30mmHg at 25°C
• Boiling Point: 808.8°C at 760 mmHg
• Flash Point: 258.1°C
• PSA: 190.03000
• Density: 1.43g/cm³
• LogP: 1.13740
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 618.26762677
• Heavy Atom Count: 44
• Complexity: 1290

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CC(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5(CCC(C5(C(=O)C4O)C)C6=COC(=O)C=C6)O)C=O)O)OC(=O)C
• Isomeric SMILES: C[C@@H]1C[C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C(=O)[C@H]4O)C)C6=COC(=O)C=C6)O)C=O)O)OC(=O)C