Digitoxigenin 3-acetate

CAS Registry Number®

808-19-5
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CAS Name

Digitoxigenin 3-acetate

Molecular Formula

C25H36O5

Molecular Mass

416.55

Cite this Page

Digitoxigenin 3-acetate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=808-19-5 (retrieved 2024-05-16) (CAS RN: 808-19-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    222-225 °C

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C25H36O5/c1-15(26)30-18-6-9-23(2)17(13-18)4-5-21-20(23)7-10-24(3)19(8-11-25(21,24)28)16-12-22(27)29-14-16/h12,17-21,28H,4-11,13-14H2,1-3H3/t17-,18+,19-,20+,21-,23+,24-,25+/m1/s1

InChIKey

InChIKey=WJOGTCZNZPHODB-WQFRYHCKSA-N

SMILES

O[C@@]12[C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@@H](OC(C)=O)CC4)[H])(CC[C@]1(C)[C@H](CC2)C5=CC(=O)OC5)[H])[H]

Canonical SMILES

O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC(=O)C)CCC5(C)C4CCC23C

Other Names for this Substance

  • Card-20(22)-enolide, 3-(acetyloxy)-14-hydroxy-, (3β,5β)-
  • 5β-Card-20(22)-enolide, 3β,14-dihydroxy-, 3-acetate
  • Digitoxigenin acetate
  • (3β,5β)-3-(Acetyloxy)-14-hydroxycard-20(22)-enolide
  • 3-Acetyldigitoxigenin

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Deleted or Replaced CAS Registry Numbers

26372-44-1

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