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Molecule
Cinobufagin
CAS: 470-37-1 · C26H34O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 470-37-1
- Molecular Formula
- C26H34O6
- Molecular Mass
- 442.55 g/mol
Identifiers
CAS Registry Number
470-37-1
SMILES
CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChI Key
SCULJPGYOQQXTK-OLRINKBESA-N
InChI
InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1
Names and Synonyms
- Cinobufagin Common Name
- Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3-hydroxy-, (3β,5β,15β,16β)- Synonym
- 5β-Bufa-20,22-dienolide, 14,15β-epoxy-3β,16β-dihydroxy-, 16-acetate Synonym
- Cinobufagin Synonym
- 14,15-Epoxy-14H-cyclopenta[a]phenanthrene, bufa-20,22-dienolide deriv. Synonym
- (3β,5β,15β,16β)-16-(Acetyloxy)-14,15-epoxy-3-hydroxybufa-20,22-dienolide Synonym
- Cinobufagine Synonym
- NSC 90325 Synonym
- Cinobufagenin Synonym
- Cinobufogenin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 442.55 g/mol | CAS Common Chemistry |
| 442.5520000000002 g/mol | RDKit | |
| 442.552 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.261 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cinobufagin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=C(C=C1)C2C(OC(=O)C)C3OC34C5CCC6CC(O)CCC6(C)C5CCC24C | CAS Common Chemistry |
| InChI | InChI=1S/C26H34O6/c1-14(27)31-22-21(15-4-7-20(29)30-13-15)25(3)11-9-18-19(26(25)23(22)32-26)6-5-16-12-17(28)8-10-24(16,18)2/h4,7,13,16-19,21-23,28H,5-6,8-12H2,1-3H3/t16-,17+,18+,19-,21+,22-,23-,24+,25-,26-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SCULJPGYOQQXTK-OLRINKBESA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | Cinobufagin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.27 Ų | RDKit |
| 82.06 Ų | chempirical lib | |
| LogP | 3.7999000000000027 | RDKit |
| 3.7999 | RDKit | |
| Molar Refractivity | 115.88680000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 442.23553880799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 442.55 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
