4,5-Dimethylbatrachotoxin

Base Information

• Chemical Name: 4,5-Dimethylbatrachotoxin
• CAS No.: 32476-55-4
• Molecular Formula: C31H42N2O6
• Molecular Weight: 538.675
• DSSTox Substance ID: DTXSID70954223
• Mol file: 32476-55-4.mol

Synonyms:4,5-Dimethylbatrachotoxin;Batrachotoxinin A, 20-(4,5-dimethylpyrrole-3-carboxylate);BATRACHOTOXININ A, 20-alpha-(4,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLATE);32476-55-4;Batrachotoxinin A, 20-(4,5-dimethyl-1H-pyrrole-3-carboxylate);DTXSID70954223;LS-24733;1-(9,12-Dihydroxy-2,11a-dimethyl-1,2,3,4,7a,8,9,10,11,11a,12,13-dodecahydro-7H-9,11b-epoxy-13a,5a-prop[1]enophenanthro[2,1-f][1,4]oxazepin-14-yl)ethyl 4,5-dimethyl-1H-pyrrole-3-carboxylate

Chemical Property of 4,5-Dimethylbatrachotoxin

Chemical Property:

• Vapor Pressure: 3E-23mmHg at 25°C
• Boiling Point: 744°Cat760mmHg
• Flash Point: 403.8°C
• PSA: 104.25000
• Density: 1.34g/cm³
• LogP: 3.49070
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 538.30428706
• Heavy Atom Count: 39
• Complexity: 1140

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC=C1C(=O)OC(C)C2=CCC34C2(CC(C56C3=CCC7C5(CCC(C7)(O6)O)C)O)CN(CCO4)C)C
• Isomeric SMILES: CC1=C(NC=C1C(=O)OC(C)C2=CC[C@@]34C2(C[C@H](C56C3=CC[C@H]7[C@@]5(CC[C@@](C7)(O6)O)C)O)CN(CCO4)C)C