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Arenobufagin
CAS: 464-74-4 | C24H32O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
464-74-4
Molecular Formula:
C24H32O6
Molecular Mass:
416.51 g/mol
Names and Synonyms:
Arenobufagin
Bufa-20,22-dienolide, 3,11,14-trihydroxy-12-oxo-, (3β,5β,11α)-
5β-Bufa-20,22-dienolide, 3β,11α,14-trihydroxy-12-oxo-
(3β,5β,11α)-3,11,14-Trihydroxy-12-oxobufa-20,22-dienolide
Arenobufagin
Identifiers:
SMILES:
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C(=O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
InChI:
InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1
Key Properties
Melting Point
220 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 416.51 g/mol | CAS Common Chemistry |
| 416.5140000000002 g/mol | RDKit | |
| 416.2198887439999 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Arenobufagin | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=C(C=C1)C2CCC3(O)C4CCC5CC(O)CCC5(C)C4C(O)C(=O)C23C | CAS Common Chemistry |
| InChI | InChI=1S/C24H32O6/c1-22-9-7-15(25)11-14(22)4-5-17-19(22)20(27)21(28)23(2)16(8-10-24(17,23)29)13-3-6-18(26)30-12-13/h3,6,12,14-17,19-20,25,27,29H,4-5,7-11H2,1-2H3/t14-,15+,16-,17-,19-,20+,22+,23+,24+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JGDCRWYOMWSTFC-AZGSIFHYSA-N | CAS Common Chemistry |
| Melting Point | 220 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | Arenobufagin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.97 Ų | RDKit |
| LogP | 2.3917000000000006 | RDKit |
| Molar Refractivity | 108.69240000000005 | RDKit |
