Digitoxin

C41H64O13CAS 71-63-6764.95 g/mol

Open in Covalent MOL file
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AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C41H64O13
Molar mass
764.95 g/mol
Exact mass
764.4347 Da
Melting point
256–257 °C
Water solubility
3.9 mg/L (25 °C)
logP
3.25Crippen estimate
Polar surface area
182.8 Ų
H-bond donors / acceptors
5 / 13
Rotatable bonds
7
Stereocentres
R, S, S, S, S, S, S, R, S, S, R, R, S, R, R, S, R, R, S, Sin SMILES atom order

Hazards

Danger
Acute Toxic (GHS06)Health Hazard (GHS08)

Harmonised EU classification (CLP Annex VI, index 614-022-00-9), via PubChem.

Precautionary statements

P260, P261, P264, P270, P271, P301+P316, P304+P340, P316, P319, P321, P330, P403+P233, P405, P501

Identifiers

CAS number
71-63-6
SMILES
C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O
InChIKey
WDJUZGPOPHTGOT-XUDUSOBPSA-N
InChI
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

29 names · show all
  • 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-hydroxy-, (3β,5β)-
  • Digitoxoside
  • (3β,5β)-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-hydroxycard-20(22)-enolide
  • Crystalline digitalin
  • Crystodigin
  • Digimerck
  • Digisidin
  • Digitoxigenin tridigitoxoside
  • Glucodigin
  • Cardigin
  • Purodigin
  • Purpurid
  • Unidigin
  • Digitophyllin
  • Carditoxin
  • Digitrin
  • Digimed
  • Digicor
  • Tradigal
  • Myodigin
  • Cristapurat
  • Digipural
  • Digitaline nativelle
  • Ditaven
  • Lanatoxin
  • Digilong
  • Coramedan
  • Cardidigin
  • NSC 7529

Work with Digitoxin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Deslanoside17598-65-166 % similar Digitoxigenin143-62-463 % similar Lanatoside C17575-22-360 % similar Oleandrin465-16-759 % similar Periplocin13137-64-953 % similar Digoxigenin1672-46-449 % similar Periplogenin514-39-647 % similar Bufalin465-21-434 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook