Bufotalin

CAS Registry Number®

471-95-4
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CAS Name

Bufotalin

Molecular Formula

C26H36O6

Molecular Mass

444.56

Cite this Page

Bufotalin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=471-95-4 (retrieved 2024-04-24) (CAS RN: 471-95-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    223 °C (decomp)

Source(s)

  • (1) PhysProp data were obtained from Syracuse Research Corporation of Syracuse, New York (US)

Other Names and Identifiers

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/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1

InChIKey

InChIKey=VOZHMAYHYHEWBW-NVOOAVKYSA-N

SMILES

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

Canonical SMILES

O=C1OC=C(C=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C

Other Names for this Substance

  • Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3β,5β,16β)-
  • 5β-Bufa-20,22-dienolide, 3β,14,16β-trihydroxy-, 16-acetate
  • (3β,5β,16β)-16-(Acetyloxy)-3,14-dihydroxybufa-20,22-dienolide
  • Bufotalin
  • 3β,14,16β-Trihydroxy-5β-bufa-20,22-dienolide 16-acetate

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Deleted or Replaced CAS Registry Numbers

107176-12-5

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