Hellebrigenin 3-acetate

CAS Registry Number®

4064-09-9

CAS Name

Hellebrigenin 3-acetate

Molecular Formula

C26H34O7

Molecular Mass

458.54

Cite this Page

Hellebrigenin 3-acetate.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4064-09-9 (retrieved 2025-01-09) (CAS RN: 4064-09-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    242-247 °C (decomp)

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1

InChIKey

InChIKey=VIOBLZMEZRNYRR-XDFZRXKSSA-N

SMILES

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

Canonical SMILES

O=CC12CCC(OC(=O)C)CC2(O)CCC3C1CCC4(C)C(C5=COC(=O)C=C5)CCC34O

Other Names for this Substance

  • Bufa-20,22-dienolide, 3-(acetyloxy)-5,14-dihydroxy-19-oxo-, (3β,5β)-
  • 5β-Bufa-20,22-dienolide, 3β,5,14-trihydroxy-19-oxo-, 3-acetate
  • (3β,5β)-3-(Acetyloxy)-5,14-dihydroxy-19-oxobufa-20,22-dienolide
  • Hellebrigenin 3-acetate
  • Hellebrigenin, acetate

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Deleted or Replaced CAS Registry Numbers

107628-20-6, 107628-21-7, 30644-68-9

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