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Molecule
Digoxigenin
CAS: 1672-46-4 · C23H34O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1672-46-4
- Molecular Formula
- C23H34O5
- Molecular Mass
- 390.52 g/mol
Identifiers
CAS Registry Number
1672-46-4
SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
InChI Key
SHIBSTMRCDJXLN-KCZCNTNESA-N
InChI
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
Names and Synonyms
- Digoxigenin Common Name
- Card-20(22)-enolide, 3,12,14-trihydroxy-, (3β,5β,12β)- Synonym
- Digoxigenin Synonym
- 5β-Card-20(22)-enolide, 3β,12β,14-trihydroxy- Synonym
- (3β,5β,12β)-3,12,14-Trihydroxycard-20(22)-enolide Synonym
- Lanadigenin Synonym
- Δ20:22-3β,12β,14,21-Tetrahydroxynorcholenic acid lactone Synonym
- 3β,12β,14-Trihydroxycard-20(22)-enolide Synonym
- 12β-Hydroxydigitoxigenin Synonym
- 3β-Digoxigenin Synonym
- 94: PN: WO2015152703 SEQID: 101 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 390.52 g/mol | CAS Common Chemistry |
| 390.5200000000002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Digoxigenin | CAS Common Chemistry |
| Canonical SMILES | O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CC(O)C23C | CAS Common Chemistry |
| InChI | InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SHIBSTMRCDJXLN-KCZCNTNESA-N | CAS Common Chemistry |
| Melting Point | 222 °C | CAS Common Chemistry |
| Name | Digoxigenin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.99000000000001 Ų | RDKit |
| 86.99 Ų | RDKit | |
| LogP | 2.5751000000000013 | RDKit |
| 2.5751 | RDKit | |
| Molar Refractivity | 103.11540000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8696 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 390.2406241879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 390.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H34O5.
