Batrachotoxinin A 20-alpha-benzoate

Base Information

• Chemical Name: Batrachotoxinin A 20-alpha-benzoate
• CAS No.: 78870-19-6
• Molecular Formula: C31H39 N O6
• Molecular Weight: 521.64446
• DSSTox Substance ID: DTXSID801000106
• Mol file: 78870-19-6.mol

Synonyms:batrachotoxinin A 20-alpha-benzoate;batrachotoxinin benzoate;BTA-20-AB;BTX-B;BTXB cpd

Chemical Property of Batrachotoxinin A 20-alpha-benzoate

Chemical Property:

• Vapor Pressure: 3.64E-20mmHg at 25°C
• Boiling Point: 693.1°C at 760 mmHg
• Flash Point: 373°C
• PSA: 88.46000
• Density: 1.33g/cm³
• LogP: 3.54580
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 521.27773796
• Heavy Atom Count: 38
• Complexity: 1080

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1=CCC23C1(CC(C45C2=CCC6C4(CCC(C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7
• Isomeric SMILES: C[C@@H](C1=CCC23C1(C[C@H](C45C2=CC[C@H]6[C@@]4(CC[C@@](C6)(O5)O)C)O)CN(CCO3)C)OC(=O)C7=CC=CC=C7