- 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?/m0/s1
- InChI Key
- WDJUZGPOPHTGOT-UCKSZOHFSA-N
- Formula
- C41H64O13
- SMILES
-
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4C
CC5(C)C(CCC6C5CCC5(C)C(C7=CC(= O)OC7)CCC65O)C4)OC3C)OC2C)CC(O )C1O - Molecular Weight1
- 764.94
- CAS
- 71-63-6
- Other Names
-
- 5«beta»-Card-20(22)-enolide, 3«beta»,14-dihydroxy-, 3-(tris-(digitoxoside))
- 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»)-
- 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
- ω : Acentric Factor.
- Cp,gas : Ideal gas heat capacity (J/mol×K).
- ΔfG° : Standard Gibbs free energy of formation (kJ/mol).
- ΔfH°gas : Enthalpy of formation at standard conditions (kJ/mol).
- ΔfusH° : Enthalpy of fusion at standard conditions (kJ/mol).
- ΔvapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
- IE : Ionization energy (eV).
- log10WS : Log10 of Water solubility in mol/l.
- logPoct/wat : Octanol/Water partition coefficient.
- McVol : McGowan's characteristic volume (ml/mol).
- Pc : Critical Pressure (kPa).
- Tboil : Normal Boiling Point Temperature (K).
- Tc : Critical Temperature (K).
- Tfus : Normal melting (fusion) point (K).
- Vc : Critical Volume (m3/kmol).
- 1: Molecular weight from the IUPAC atomic weights tables.
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Physical Properties
| Property | Value | Unit | Source |
|---|---|---|---|
| ω | 1.3250 | Relay (... Calculated Property | |
| ΔfG° | -968.09 | kJ/mol | Joback Calculated Property |
| ΔfH°gas | -2333.98 | kJ/mol | Relay (... Calculated Property |
| ΔfusH° | 103.65 | kJ/mol | Joback Calculated Property |
| ΔvapH° | 253.62 | kJ/mol | Relay (... Calculated Property |
| IE | 8.33 | eV | Relay (... Calculated Property |
| log10WS | [-5.29; -5.28] |
|
|
| log10WS | -5.28 | Aq. Sol... | |
| log10WS | -5.29 | Estimat... | |
| logPoct/wat | 3.247 | Crippen Calculated Property | |
| McVol | 569.380 | ml/mol | McGowan Calculated Property |
| Pc | 795.28 | kPa | Joback Calculated Property |
| Tboil | 957.73 | K | Relay (... Calculated Property |
| Tc | 1369.86 | K | Relay (... Calculated Property |
| Tfus | 528.65 | K | Aq. Sol... |
| Vc | 2.199 | m3/kmol | Relay (... Calculated Property |
Temperature Dependent Properties
| Property | Value | Unit | Temperature (K) | Source |
|---|---|---|---|---|
| Cp,gas | [3852.19; 12981.00] | J/mol×K | [1912.32; 3108.43] |
|
| Cp,gas | 3852.19 | J/mol×K | 1912.32 | Joback Calculated Property |
| Cp,gas | 4580.17 | J/mol×K | 2111.67 | Joback Calculated Property |
| Cp,gas | 5558.09 | J/mol×K | 2311.02 | Joback Calculated Property |
| Cp,gas | 6836.53 | J/mol×K | 2510.37 | Joback Calculated Property |
| Cp,gas | 8466.10 | J/mol×K | 2709.72 | Joback Calculated Property |
| Cp,gas | 10497.39 | J/mol×K | 2909.08 | Joback Calculated Property |
| Cp,gas | 12981.00 | J/mol×K | 3108.43 | Joback Calculated Property |
Similar Compounds
Find more compounds similar to Digitoxin.
Sources
- Cheméo Relay (1.0)
- Crippen Method
- Joback Method
- Aqueous Solubility Prediction Method
- Estimated Solubility Method
- McGowan Method
- NIST Webbook
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.