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Molecule
Telocinobufagin
CAS: 472-26-4 · C24H34O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 472-26-4
- Molecular Formula
- C24H34O5
- Molecular Mass
- 402.53 g/mol
Identifiers
CAS Registry Number
472-26-4
SMILES
C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChI Key
PBSOJKPTQWWJJD-ZBDZJSKLSA-N
InChI
InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1
Names and Synonyms
- Telocinobufagin Synonym
- Bufa-20,22-dienolide, 3,5,14-trihydroxy-, (3β,5β)- Synonym
- Telocinobufagin Synonym
- 5β-Bufa-20,22-dienolide, 3β,5,14-trihydroxy- Synonym
- (3β,5β)-3,5,14-Trihydroxybufa-20,22-dienolide Synonym
- Telocinobufogenin Synonym
- NSC 119989 Synonym
- NSC 90782 Synonym
- Telobufotoxin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 402.53 g/mol | CAS Common Chemistry |
| 402.5310000000002 g/mol | RDKit | |
| 402.531 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=C(C=C1)C2CCC3(O)C4CCC5(O)CC(O)CCC5(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C24H34O5/c1-21-9-5-16(25)13-23(21,27)11-7-19-18(21)6-10-22(2)17(8-12-24(19,22)28)15-3-4-20(26)29-14-15/h3-4,14,16-19,25,27-28H,5-13H2,1-2H3/t16-,17+,18-,19+,21+,22+,23-,24-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PBSOJKPTQWWJJD-ZBDZJSKLSA-N | CAS Common Chemistry |
| Melting Point | 208-214 °C | CAS Common Chemistry |
| Name | Telocinobufagin | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.9 Ų | RDKit |
| 86.99 Ų | chempirical lib | |
| LogP | 3.356800000000003 | RDKit |
| 3.3568 | RDKit | |
| Molar Refractivity | 108.37240000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7917 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 402.2406241879999 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
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 402.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H34O5.
