chempirical

Digitoxin

C41H64O13CAS 71-63-6764.95 g/mol

Open in Covalent MOL file
OOOHOOHOOOOHOOOHHO
AcetalAlcoholAlkeneEsterEtherLactone

Properties

Molecular formula
C41H64O13
Molar mass
764.95 g/mol
Exact mass
764.4347 Da
Melting point
256–257 °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

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