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Molecule
Cinobufotalin
CAS: 1108-68-5 · C26H34O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1108-68-5
- Molecular Formula
- C26H34O7
- Molecular Mass
- 458.55 g/mol
Identifiers
CAS Registry Number
1108-68-5
SMILES
CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1
InChI Key
KBKUJJFDSHBPPA-ZNCGZLKOSA-N
InChI
InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1
Names and Synonyms
- Cinobufotalin Common Name
- Bufa-20,22-dienolide, 16-(acetyloxy)-14,15-epoxy-3,5-dihydroxy-, (3β,5β,15β,16β)- Synonym
- 5β-Bufa-20,22-dienolide, 14,15β-epoxy-3β,5,16β-trihydroxy-, 16-acetate Synonym
- Cinobufotalin Synonym
- 14,15-Epoxy-14H-cyclopenta[a]phenanthrene, bufa-20,22-dienolide deriv. Synonym
- (3β,5β,15β,16β)-16-(Acetyloxy)-14,15-epoxy-3,5-dihydroxybufa-20,22-dienolide Synonym
- NSC 90326 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 458.55 g/mol | CAS Common Chemistry |
| 458.5510000000002 g/mol | RDKit | |
| 458.551 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=C(C=C1)C2C(OC(=O)C)C3OC34C5CCC6(O)CC(O)CCC6(C)C5CCC24C | CAS Common Chemistry |
| InChI | InChI=1S/C26H34O7/c1-14(27)32-21-20(15-4-5-19(29)31-13-15)24(3)10-7-17-18(26(24)22(21)33-26)8-11-25(30)12-16(28)6-9-23(17,25)2/h4-5,13,16-18,20-22,28,30H,6-12H2,1-3H3/t16-,17-,18+,20-,21+,22+,23+,24+,25-,26+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KBKUJJFDSHBPPA-ZNCGZLKOSA-N | CAS Common Chemistry |
| Melting Point | 260.5 °C | CAS Common Chemistry |
| Name | Cinobufotalin | CAS Common Chemistry |
| Heavy Atom Count | 33 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 109.50000000000001 Ų | RDKit |
| 109.5 Ų | RDKit | |
| 102.29 Ų | chempirical lib | |
| LogP | 2.9148000000000005 | RDKit |
| 2.9148 | RDKit | |
| Molar Refractivity | 117.34660000000005 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 458.230453428 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 458.55 g/mol. Edit any field — others recompute live.
