Chemical Properties of Bufotalin (CAS 471-95-4)

Bufotalin

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InChI
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3
InChI Key
VOZHMAYHYHEWBW-UHFFFAOYSA-N
Formula
C26H36O6
SMILES
CC(=O)OC1CC2(O)C3CCC4CC(O)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1
Molecular Weight1
444.56
CAS
471-95-4
Other Names
  • Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3«beta»,5«beta»,16«beta»)-
  • 5«beta»-Bufa-20,22-dienolide, 3«beta»,14,16«beta»-trihydroxy-, 16-acetate
  • Bufotaline
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Physical Properties

Property Value Unit Source
log10WS -9.44 Crippen Calculated Property
logPoct/wat 3.784 Crippen Calculated Property
McVol 340.920 ml/mol McGowan Calculated Property

Similar Compounds

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