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Molecule
Bufotalin
CAS: 471-95-4 · C26H36O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 471-95-4
- Molecular Formula
- C26H36O6
- Molecular Mass
- 444.57 g/mol
Identifiers
CAS Registry Number
471-95-4
SMILES
CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1
InChI Key
VOZHMAYHYHEWBW-NVOOAVKYSA-N
InChI
InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1
Names and Synonyms
- Bufotalin Synonym
- Bufa-20,22-dienolide, 16-(acetyloxy)-3,14-dihydroxy-, (3β,5β,16β)- Synonym
- 5β-Bufa-20,22-dienolide, 3β,14,16β-trihydroxy-, 16-acetate Synonym
- (3β,5β,16β)-16-(Acetyloxy)-3,14-dihydroxybufa-20,22-dienolide Synonym
- Bufotalin Synonym
- 3β,14,16β-Trihydroxy-5β-bufa-20,22-dienolide 16-acetate Synonym
- NSC 89596 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 444.57 g/mol | CAS Common Chemistry |
| 444.5680000000002 g/mol | RDKit | |
| 444.568 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bufotalin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=C(C=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C26H36O6/c1-15(27)32-21-13-26(30)20-6-5-17-12-18(28)8-10-24(17,2)19(20)9-11-25(26,3)23(21)16-4-7-22(29)31-14-16/h4,7,14,17-21,23,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VOZHMAYHYHEWBW-NVOOAVKYSA-N | CAS Common Chemistry |
| Melting Point | 223 °C (decomp) | CAS Common Chemistry |
| Name | Bufotalin | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 96.97000000000001 Ų | RDKit |
| 96.97 Ų | RDKit | |
| 93.06 Ų | chempirical lib | |
| LogP | 3.7835000000000027 | RDKit |
| 3.7835 | RDKit | |
| Molar Refractivity | 117.84960000000005 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7692 | RDKit |
| 0.77 | chempirical lib | |
| Exact Mass | 444.25118887199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 444.57 g/mol. Edit any field — others recompute live.
