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Molecule
Digitoxin
CAS: 71-63-6 · C41H64O13
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71-63-6
- Molecular Formula
- C41H64O13
- Molecular Mass
- 764.95 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- Digitoxin Synonym
- 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)- Synonym
- Digitoxin Synonym
- Digitoxoside Synonym
- (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 Synonym
- Crystalline digitalin Synonym
- Crystodigin Synonym
- Digimerck Synonym
- Digisidin Synonym
- Digitoxigenin tridigitoxoside Synonym
- Glucodigin Synonym
- Cardigin Synonym
- Purodigin Synonym
- Purpurid Synonym
- Unidigin Synonym
- Digitophyllin Synonym
- Carditoxin Synonym
- Digitrin Synonym
- Digimed Synonym
- Digicor Synonym
- Tradigal Synonym
- Myodigin Synonym
- Cristapurat Synonym
- Digipural Synonym
- Digitaline Nativelle Synonym
- Ditaven Synonym
- Lanatoxin Synonym
- Digilong Synonym
- Coramedan Synonym
- Cardidigin Synonym
- NSC 7529 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 764.95 g/mol | CAS Common Chemistry |
| 764.9500000000003 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8)C(O)C7)C(O)C6)CCC5(C)C4CCC23C | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=WDJUZGPOPHTGOT-XUDUSOBPSA-N | CAS Common Chemistry |
| Melting Point | 256-257 °C | CAS Common Chemistry |
| Name | Digitoxin | CAS Common Chemistry |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 182.82999999999998 Ų | RDKit |
| 182.83 Ų | RDKit | |
| LogP | 3.2473000000000014 | RDKit |
| 3.2473 | RDKit | |
| Molar Refractivity | 191.22099999999944 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9268 | RDKit |
| 0.93 | chempirical lib | |
| Exact Mass | 764.4346921080001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 764.95 g/mol. Edit any field — others recompute live.
