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Molecule
Resibufogenin
CAS: 465-39-4 · C24H32O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 465-39-4
- Molecular Formula
- C24H32O4
- Molecular Mass
- 384.52 g/mol
Identifiers
CAS Registry Number
465-39-4
SMILES
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132
InChI Key
ATLJNLYIJOCWJE-CWMZOUAVSA-N
InChI
InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
Names and Synonyms
- Resibufogenin Common Name
- Bufa-20,22-dienolide, 14,15-epoxy-3-hydroxy-, (3β,5β,15β)- Synonym
- 5β-Bufa-20,22-dienolide, 14,15β-epoxy-3β-hydroxy- Synonym
- (3β,5β,15β)-14,15-Epoxy-3-hydroxybufa-20,22-dienolide Synonym
- Bufogenin Synonym
- 14,15β-Epoxy-3β-hydroxy-5β-bufa-20,22-dienolide Synonym
- 3β-Hydroxy-14,15β-epoxy-5β-bufa-20,22-dienolide Synonym
- Resibufogenin Synonym
- Respigon Synonym
- Resi Synonym
- Recibufogenin Synonym
- NSC 90783 Synonym
- Resinobufagin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.52 g/mol | CAS Common Chemistry |
| 384.51600000000013 g/mol | RDKit | |
| 384.516 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=C(C=C1)C2CC3OC34C5CCC6CC(O)CCC6(C)C5CCC24C | CAS Common Chemistry |
| InChI | InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ATLJNLYIJOCWJE-CWMZOUAVSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | Resibufogenin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.97 Ų | RDKit |
| LogP | 4.258300000000004 | RDKit |
| 4.2583 | RDKit | |
| Molar Refractivity | 104.94980000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7917 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 384.23005950399994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
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 |
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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 = 384.52 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H32O4.
