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Molecule
Gamabufotalin
CAS: 465-11-2 · C24H34O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 465-11-2
- Molecular Formula
- C24H34O5
- Molecular Mass
- 402.53 g/mol
Identifiers
CAS Registry Number
465-11-2
SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChI Key
FMTLOAVOGWSPEF-KJRPADTMSA-N
InChI
InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1
Names and Synonyms
- Gamabufotalin Common Name
- Bufa-20,22-dienolide, 3,11,14-trihydroxy-, (3β,5β,11α)- Synonym
- Gamabufotalin Synonym
- 5β-Bufa-20,22-dienolide, 3β,11α,14-trihydroxy- Synonym
- (3β,5β,11α)-3,11,14-Trihydroxybufa-20,22-dienolide Synonym
- Gamabufagin Synonym
- Gamabufogenin Synonym
- Gammabufotalin Synonym
- NSC 90384 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)C4CCC5CC(O)CCC5(C)C4C(O)CC23C | CAS Common Chemistry |
| InChI | InChI=1S/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-21(22)19(26)12-23(2)17(8-10-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,16+,17-,18-,19-,21-,22+,23-,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FMTLOAVOGWSPEF-KJRPADTMSA-N | CAS Common Chemistry |
| Melting Point | 254 °C | CAS Common Chemistry |
| Name | Gamabufotalin | 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 | 3.212700000000002 | RDKit |
| 3.2127 | RDKit | |
| Molar Refractivity | 108.30240000000005 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
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 402.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H34O5.
