Chemical Properties of Digitoxin

Digitoxin

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
InChI Key
WDJUZGPOPHTGOT-QWBKWJIZSA-N
Formula
C41H64O13
SMILES
CC1OC(OC2C(O)CC(OC3C(O)CC(O[C@H]4CCC5(C)C6CCC7(C)C(C8=CC(=O)OC8)CCC7(O)C6CC[C@@H]5C4)OC3C)OC2C)CC(O)C1O
Molecular Weight1
764.95
Other Names
  • 5«beta»-Card-20(22)-enolide, 3«beta»,14-dihydroxy-, 3-(tris-(digitoxoside))
  • Acedoxin
  • Card-20(22)-enolide, 3-((O-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl)oxy)-14-hydroxy-, (3«beta»,5«beta»)-
  • Card-20(22)-enolide, 3-[(O-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl-(1-->4)-O-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl-(1-->4)-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3«beta»,5«beta»)-
  • Card-20(22)-enolide, 3-[(O-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl-(1.->.4)-O-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl-(1.->.4)-2,6-dideoxy-«beta»-D-ribo-hexopyranosyl)oxy]-14-hydroxy-, (3«beta»,5«beta»)-
  • Cardidigin
  • Cardigin
  • Carditoxin
  • Coramedan
  • Cristapurat
  • Crystalline digitalin
  • Crystodigin
  • De-Tone
  • Digicor
  • Digilong
  • Digimed
  • Digimerck
  • Digipural
  • Digisidin
  • Digitaline cristallisee
  • Digitaline nativelle
  • Digitalinum verum
  • Digitoksin
  • Digitophyllin
  • Digitoxigenin tridigitoxoside
  • Digitoxoside
  • Digitrin
  • Ditaven
  • Glucodigin
  • Lanatoxin
  • Myodigin
  • NSC 7529
  • Natigal
  • Purodigin
  • Purodigin, crystalline
  • Purpurid
  • Tardigal
  • Tri-digitoxoside
  • Unidigin
Cheméo is a service of Céondo GmbH, since 2007, we provide simulation, modelling and software development services for the industry. Do not hesitate to contact us for your projects.

Physical Properties

Property Value Unit Source
ΔfusH° 104.73 kJ/mol Joback Calculated Property
log10WS [-5.29; -5.28]   Show Hide
log10WS -5.28 Aq. Solubility Prediction
log10WS -5.29 Estimated Solubility
logPoct/wat 3.247 Crippen Calculated Property
McVol 569.380 ml/mol McGowan Calculated Property
Tfus [528.65; 528.65] K Show Hide
Tfus 528.65 K Jean-Claude Bradley Open Melting Point Dataset (2014, CC0) Compiled value
Tfus 528.65 K Aq. Solubility Prediction

Cheméo can also estimate Normal Boiling Point Temperature, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Correlations

Property Value Unit Temperature (K) Source
Cp,gas [807.83; 2280.45] J/mol×K [273.00; 1000.00] Joback Predicted correlation Show Hide
EquationY = A + B·T + C·T² + D·T³ + E·T⁴
Y is Cp,gas in J/mol×K, T in K
Coefficient A-3.84310e+02
Coefficient B5.33050e+00
Coefficient C-3.85454e-03
Coefficient D1.18880e-06
Coefficient E0.00000e+00
Temperature range, min.273.00
Temperature range, max.1000.00
Cp,gas 807.83 J/mol×K 273.00 Calculated Property
Cp,gas 1071.71 J/mol×K 353.78 Calculated Property
Cp,gas 1301.76 J/mol×K 434.56 Calculated Property
Cp,gas 1501.72 J/mol×K 515.33 Calculated Property
Cp,gas 1675.38 J/mol×K 596.11 Calculated Property
Cp,gas 1826.47 J/mol×K 676.89 Calculated Property
Cp,gas 1958.76 J/mol×K 757.67 Calculated Property
Cp,gas 2076.02 J/mol×K 838.44 Calculated Property
Cp,gas 2181.99 J/mol×K 919.22 Calculated Property
Cp,gas 2280.45 J/mol×K 1000.00 Calculated Property

Similar Compounds

Digoxin (L1=41,8mg/mL, L2=68,2mg/mL, Z=40,1mg/mL). Ouabain. O-Acetylcrotavernine. T-2 Mycotoxin. Neosenkirkine. Renardine. O-Crotaverrine. Vomifoliol 2A, Gly, TFA. Vomifoliol 1A, Gly, TFA. azadirachtin. [6-[6-[[4-acetyloxy-10-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate. 5-Hydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2h-chromen-7-yl 6-o-(6-deoxyhexopyranosyl)hexopyranoside. Floridanine (otonecine-acetyljacoline). Methyldesorphine. Thebacon.

Find more compounds similar to Digitoxin.

Sources

Note: Cheméo is only indexing the data, follow the source links to retrieve the latest data. The source is also providing more information like the publication year, authors and more. Take the time to validate and double check the source of the data.
Calculated This icon marks a calculated value or equation: a prediction, not a measurement.
Compiled This icon marks a compiled value or equation: taken from a data compilation such as ChemSep, not from an original measurement report.
These property values are available through the Cheméo API. A free account gives you an access key.