Bufotalin
C26H36O6
471-95-4 Copyright (C) 2025 ACS
 35 39  0  0  1  0  0  0  0  0999 V2000
    5.1790    6.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8273    2.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5699    6.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3242    4.9317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778    4.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0842    4.9317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4169    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8542    3.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8542    6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8237    2.4535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3942    3.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3942    6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1642    4.9317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1642    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7042    4.9317    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7042    2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4742    3.5981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4742    6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0142    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0142    6.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7842    4.9317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4334    5.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7536    7.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    5.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    8.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8244    6.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2599    2.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2984    6.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2442    2.2644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
  2  3  1  0  0  0  0
 12  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 13  6  1  6  0  0  0
  7 32  2  0  0  0  0
 20  8  1  6  0  0  0
 26  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  6  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  1  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  6  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
471-95-4

> <ca.index.name>
Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3β,5β,16β)-

> <molecular.formula>
C26H36O6

> <smiles.canonical>
O=C1OC=C(C=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C

> <smiles.isomeric>
C[C@@]12[C@H]([C@@H](OC(C)=O)C[C@]1(O)[C@]3([C@](CC2)([C@]4(C)[C@](CC3)(C[C@@H](O)CC4)[H])[H])[H])C=5C=CC(=O)OC5

> <molecular.weight>
444.56

> <melting.point.experimental>
223 °C (decomp)

> <boiling.point.predicted>
591.719±50.00 °C    Press: 760.00 Torr

> <density.predicted>
1.261±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
14.438±0.70    Most Acidic Temp: 25 °C

$$$$
