rel-(13xi,14xi,17xi)-3-{[(17,21-dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-5,14-dihydroxy-19-oxo-10xi-card-20(22)-enolide--bromide (1/1)
Chemical Structure Depiction of
rel-(13xi,14xi,17xi)-3-{[(17,21-dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-5,14-dihydroxy-19-oxo-10xi-card-20(22)-enolide--bromide (1/1)
rel-(13xi,14xi,17xi)-3-{[(17,21-dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-5,14-dihydroxy-19-oxo-10xi-card-20(22)-enolide--bromide (1/1)
Compound characteristics
| Compound ID: | 0449-0060 |
| Compound Name: | rel-(13xi,14xi,17xi)-3-{[(17,21-dihydroxyajmalan-4-ium-4-yl)acetyl]oxy}-5,14-dihydroxy-19-oxo-10xi-card-20(22)-enolide--bromide (1/1) |
| Molecular Weight: | 851.88 |
| Molecular Formula: | C45 H59 N2 O9 |
| Salt: | Br- |
| Smiles: | [H][C@@]12CCC3(C)C(CCC3([C@]2([H])CCC2(CC(CCC12C=O)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: | 1.9372 |
| logD: | 1.9372 |
| logSw: | -3.5433 |
| Hydrogen bond acceptors count: | 12 |
| Hydrogen bond donors count: | 4 |
| Polar surface area: | 119.182 |
| InChI Key: | NZHZHIOPSSXRFD-HRJWPKPUSA-N |