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Molecule
Digitoxigenin
CAS: 143-62-4 · C23H34O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 143-62-4
- Molecular Formula
- C23H34O4
- Molecular Mass
- 374.52 g/mol
Identifiers
CAS Registry Number
143-62-4
SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChI Key
XZTUSOXSLKTKJQ-CESUGQOBSA-N
InChI
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
Names and Synonyms
- Digitoxigenin Common Name
- Card-20(22)-enolide, 3,14-dihydroxy-, (3β,5β)- Synonym
- 5β-Card-20(22)-enolide, 3β,14-dihydroxy- Synonym
- (3β,5β)-3,14-Dihydroxycard-20(22)-enolide Synonym
- Digitoxigenin Synonym
- Δ20:22-3,14,21-Trihydroxynorcholenic acid lactone Synonym
- (+)-Digitoxigenin Synonym
- NSC 407806 Synonym
- Cerberigenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.52 g/mol | CAS Common Chemistry |
| 374.5210000000002 g/mol | RDKit | |
| 374.521 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Digitoxigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=XZTUSOXSLKTKJQ-CESUGQOBSA-N | CAS Common Chemistry |
| Melting Point | 253 °C | CAS Common Chemistry |
| Name | Digitoxigenin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 3.6043000000000034 | RDKit |
| 3.6043 | RDKit | |
| Molar Refractivity | 101.72560000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8696 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 374.24570956799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 374.52 g/mol. Edit any field — others recompute live.
