rel-(13xi,14xi)-3-{[(17,21-dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-5,14-dihydroxy-19-methoxy-19-oxo-10xi-card-20(22)-enolide
Chemical Structure Depiction of
rel-(13xi,14xi)-3-{[(17,21-dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-5,14-dihydroxy-19-methoxy-19-oxo-10xi-card-20(22)-enolide
rel-(13xi,14xi)-3-{[(17,21-dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-5,14-dihydroxy-19-methoxy-19-oxo-10xi-card-20(22)-enolide
Compound characteristics
| Compound ID: | 0521-0012 |
| Compound Name: | rel-(13xi,14xi)-3-{[(17,21-dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-5,14-dihydroxy-19-methoxy-19-oxo-10xi-card-20(22)-enolide |
| Molecular Weight: | 881.91 |
| Molecular Formula: | C46 H61 N2 O10 |
| Salt: | Br- |
| Smiles: | [H][C@@]12CCC3(C)[C@@H](CCC3([C@]2([H])CCC2(CC(CCC12C(=O)OC)OC(C[N+]12C3CC45C(C1CC(C3C4O)C(CC)[C@H]2O)N(C)c1ccccc15)=O)O)O)C1COC(C=1)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 2.5708 |
| logD: | 2.5708 |
| logSw: | -3.6788 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 126.197 |
| InChI Key: | VTRDANCBYRZCRZ-KTDFFSPASA-N |