Gitoxin

CAS Registry Number®

4562-36-1
No image available.

CAS Name

Gitoxin

Molecular Formula

C41H64O14

Molecular Mass

780.94

Cite this Page

Gitoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=4562-36-1 (retrieved 2024-07-16) (CAS RN: 4562-36-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    285 °C (decomp)
  • Density (2)

    1.286 g/cm³

Source(s)

Other Names and Identifiers

InChI

InChI=1S/C41H64O14/c1-19-36(47)27(42)14-33(50-19)54-38-21(3)52-34(16-29(38)44)55-37-20(2)51-32(15-28(37)43)53-24-8-10-39(4)23(13-24)6-7-26-25(39)9-11-40(5)35(22-12-31(46)49-18-22)30(45)17-41(26,40)48/h12,19-21,23-30,32-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25+,26-,27+,28+,29+,30+,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

InChIKey

InChIKey=LKRDZKPBAOKJBT-CNPIRKNPSA-N

SMILES

O[C@@]12[C@]3([C@@]([C@]4(C)[C@](CC3)(C[C@@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O[C@H]7C[C@H](O)[C@H](O)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)CC4)[H])(CC[C@]1(C)[C@H]([C@@H](O)C2)C8=CC(=O)OC8)[H])[H]

Canonical SMILES

O=C1OCC(=C1)C2C(O)CC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C

Other Names for this Substance

  • Card-20(22)-enolide, 3-[(O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxy-, (3β,5β,16β)-
  • Gitoxin
  • (3β,5β,16β)-3-[(O-2,6-Dideoxy-β-D-ribo-hexopyranosyl-(1→4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1→4)-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-14,16-dihydroxycard-20(22)-enolide
  • Anhydrogitalin
  • Bigitalin

Deleted or Replaced CAS Registry Numbers

27325-23-1, 58944-27-7, 82476-58-2