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Molecule
Bufalin
CAS: 465-21-4 · C24H34O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 465-21-4
- Molecular Formula
- C24H34O4
- Molecular Mass
- 386.53 g/mol
Identifiers
CAS Registry Number
465-21-4
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)CC[C@]12O
InChI Key
QEEBRPGZBVVINN-BMPKRDENSA-N
InChI
InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1
Names and Synonyms
- Bufalin Common Name
- Bufa-20,22-dienolide, 3,14-dihydroxy-, (3β,5β)- Synonym
- Bufalin Synonym
- 5β-Bufa-20,22-dienolide, 3β,14-dihydroxy- Synonym
- (3β,5β)-3,14-Dihydroxybufa-20,22-dienolide Synonym
- NSC 89595 Synonym
- B 0261 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 386.53 g/mol | CAS Common Chemistry |
| 386.53200000000015 g/mol | RDKit | |
| 386.532 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bufalin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=C(C=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4CCC23C | CAS Common Chemistry |
| InChI | InChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,19+,20-,22+,23-,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEEBRPGZBVVINN-BMPKRDENSA-N | CAS Common Chemistry |
| Melting Point | 242.5 °C | CAS Common Chemistry |
| Name | Bufalin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| 66.76 Ų | chempirical lib | |
| LogP | 4.241900000000004 | RDKit |
| 4.2419 | RDKit | |
| Molar Refractivity | 106.91260000000007 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7917 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 386.24570956799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
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.
External Resources
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MW = 386.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H34O4.
