ChemSpider 2D Image | Digitoxin | C41H64O13

Digitoxin

  • Molecular FormulaC41H64O13
  • Average mass764.939 Da
  • Monoisotopic mass764.434692 Da
  • ChemSpider ID389987

  • defined stereocentres - 20 of 20 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3β,5β)-3-{[2,6-Dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolide [ACD/IUPAC Name]
(3β,5β)-3-{[2,6-Didesoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-enolid [German] [ACD/IUPAC Name]
(3β,5β)-3-{[2,6-Didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl]oxy}-14-hydroxycard-20(22)-énolide [French] [ACD/IUPAC Name]
200-760-5 [EINECS]
5-18-03-00354 [Beilstein]
5β,20(22)-Cardenolide-3β,14-diol-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
71-63-6 [RN]
76678 [Beilstein]
Acedoxin
Asthenthilo
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1547 [DBID]
Caswell No. 349 [DBID]
HSDB 215 [DBID]
BRN 0076678 [DBID]
C06955 [DBID]
CCRIS 7116 [DBID]
D00297 [DBID]
D5878_SIGMA [DBID]
MLS000069787 [DBID]
NSC 7529 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Ester; Drug; Enzyme Inhibitor; Anti-Arrhythmia Agent; Cardiotonic Agent; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D4021

    • Safety:

      C01AA04 Wikidata Q423890

    • Target Organs:

      Others TargetMol T0295

    • Chemical Class:

      A cardenolide glycoside in which the 3<stereo>beta</stereo>-hydroxy group of digitoxigenin carries a 2,6-dideoxy-<stereo>beta</stereo>-<stereo>D</stereo>-<stereo>ribo</stereo>-hexopyranosyl-(1<arrow>r ight</arrow>4)-2,6-dideoxy-<stereo>beta</stereo>-<stereo>D</stereo>-<stereo>ribo</stereo>-hexopyranosyl-(1<arrow>right</arrow>4)-2,6-dideoxy-<stereo>beta</stereo>-<stereo>D</stereo>-<stereo>ribo</ster eo>-hexopyranosyl trisaccharide chain. ChEBI CHEBI:28544
      A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-he xopyranosyl trisaccharide chain. ChEBI CHEBI:28544
      A cardenolide glycoside in which the 3beta-hydroxy group of digitoxigenin carries a 2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1r; ight4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1right4)-2,6-dideoxy-beta-D -ribo-hexopyranosyl trisaccharide chain. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28544

    • Bio Activity:

      Membrane Transporter/Ion Channel TargetMol T0295
      Membrane Transporter/Ion Channel; MedChem Express HY-B1357
      Na+/K+ ATPase MedChem Express HY-B1357
      organic anion transporter TargetMol T0295

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 902.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 148.9±6.0 kJ/mol
Flash Point: 269.5±27.8 °C
Index of Refraction: 1.594
Molar Refractivity: 194.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 41.04
ACD/KOC (pH 5.5): 497.01
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 41.04
ACD/KOC (pH 7.4): 497.01
Polar Surface Area: 183 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 61.3±5.0 dyne/cm
Molar Volume: 574.6±5.0 cm3

Click to predict properties on the Chemicalize site


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