Bufotalinin

Base Information

• Chemical Name: Bufotalinin
• CAS No.: 562-21-0
• Molecular Formula: C24H30O6
• Molecular Weight: 414.4914
• DSSTox Substance ID: DTXSID40971588

Synonyms:Bufotalinin;562-21-0;BRN 0060938;3-beta,5-Dihydroxy-14,15-beta-epoxy-19-oxo-5-beta-bufa-20,22-dienolide;5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5-DIHYDROXY-14,15-beta-EPOXY-19-OXO-;4-19-00-03021 (Beilstein Handbook Reference);Bufa-20,22-dienolide, 14,15-epoxy-3,5-dihydroxy-19-oxo-, (3-beta,5-beta,15-beta)-;DTXSID40971588;LS-45291;3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolide;(2S,4R,6R,7R,11S,14S,16S)-14,16-dihydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecane-11-carbaldehyde

Chemical Property of Bufotalinin

Chemical Property:

• Vapor Pressure: 2.36E-18mmHg at 25°C
• Boiling Point: 627.1°Cat760mmHg
• PKA: 14.09±0.70(Predicted)
• Flash Point: 217.6°C
• PSA: 100.27000
• Density: 1.37g/cm³
• LogP: 2.55220
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 414.20423867
• Heavy Atom Count: 30
• Complexity: 879

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC3C(C14C(O4)CC2C5=COC(=O)C=C5)CCC6(C3(CCC(C6)O)C=O)O
• Isomeric SMILES: C[C@]12CCC3C([C@@]14[C@H](O4)C[C@@H]2C5=COC(=O)C=C5)CC[C@]6([C@@]3(CC[C@@H](C6)O)C=O)O

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