rel-(10xi,13xi,14xi,17xi)-3-[(bromoacetyl)oxy]-14-hydroxycard-20(22)-enolide
Chemical Structure Depiction of
rel-(10xi,13xi,14xi,17xi)-3-[(bromoacetyl)oxy]-14-hydroxycard-20(22)-enolide
rel-(10xi,13xi,14xi,17xi)-3-[(bromoacetyl)oxy]-14-hydroxycard-20(22)-enolide
Compound characteristics
| Compound ID: | 0449-0120 |
| Compound Name: | rel-(10xi,13xi,14xi,17xi)-3-[(bromoacetyl)oxy]-14-hydroxycard-20(22)-enolide |
| Molecular Weight: | 495.45 |
| Molecular Formula: | C25 H35 Br O5 |
| Smiles: | [H]C12CC[C@@]3([H])C4(CCC(C5COC(C=5)=O)C4(C)CC[C@]3([H])C2(C)CCC(C1)OC(C[Br])=O)O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 3.015 |
| logD: | 3.015 |
| logSw: | -4.2488 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 1 |
| Polar surface area: | 57.096 |
| InChI Key: | NINRIIHMWQEVEA-NBLXHJKMSA-N |