Bufotalinin
[CAS# 562-21-0]

Identification

• Name: Bufotalinin
• Synonyms: 4-19-00-03021 (Beilstein Handbook Reference); 5-Beta-Bufa-20,22-Dienolide, 3-Beta,5-Dihydroxy-14,15-Beta-Epoxy-19-Oxo-; Brn 0060938
• Molecular Formula: C₂₄H₃₀O₆
• Molecular Weight: 414.50
• CAS Registry Number: 562-21-0
• SMILES: [C@@]345C1C([C@@]2([C@](CC1)(C[C@H](CC2)O)O)C=O)CC[C@@]3([C@H](C[C@H]4O5)C6=COC(C=C6)=O)C
• InChI: 1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16?,17?,18+,19+,21+,22-,23-,24+/m0/s1
• InChIKey: TYFUTHRVUVOENP-SHFSIXQYSA-N

Properties

• Density: 1.375g/cm³ (Cal.)
• Boiling point: 627.064°C at 760 mmHg (Cal.)
• Flash point: 217.601°C (Cal.)