methyl rel-(2E,13xi,17xi,18xi)-2-[(4-bromophenyl)methylidene]-3-oxo-5xi,9xi-lup-20(29)-en-28-oate
Chemical Structure Depiction of
methyl rel-(2E,13xi,17xi,18xi)-2-[(4-bromophenyl)methylidene]-3-oxo-5xi,9xi-lup-20(29)-en-28-oate
methyl rel-(2E,13xi,17xi,18xi)-2-[(4-bromophenyl)methylidene]-3-oxo-5xi,9xi-lup-20(29)-en-28-oate
Compound characteristics
| Compound ID: | N064-0047 |
| Compound Name: | methyl rel-(2E,13xi,17xi,18xi)-2-[(4-bromophenyl)methylidene]-3-oxo-5xi,9xi-lup-20(29)-en-28-oate |
| Molecular Weight: | 635.73 |
| Molecular Formula: | C38 H51 Br O3 |
| Smiles: | CC(=C)[C@@H]1CCC2(CC[C@]3(C)C(CCC4[C@@]5(C)C/C(=C\c6ccc(cc6)[Br])C([C@](C)(C)C5CC[C@@]34C)=O)C12)C(=O)OC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 9.8238 |
| logD: | 9.8238 |
| logSw: | -6.1122 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 34.528 |
| InChI Key: | NKSQQJAYNSNXJQ-SQUSRQQCSA-N |