methyl rel-(2E,13xi,17xi,18xi)-2-benzylidene-3-oxo-5xi,9xi-lup-20(29)-en-28-oate
Chemical Structure Depiction of
methyl rel-(2E,13xi,17xi,18xi)-2-benzylidene-3-oxo-5xi,9xi-lup-20(29)-en-28-oate
methyl rel-(2E,13xi,17xi,18xi)-2-benzylidene-3-oxo-5xi,9xi-lup-20(29)-en-28-oate
Compound characteristics
| Compound ID: | N064-0045 |
| Compound Name: | methyl rel-(2E,13xi,17xi,18xi)-2-benzylidene-3-oxo-5xi,9xi-lup-20(29)-en-28-oate |
| Molecular Weight: | 556.83 |
| Molecular Formula: | C38 H52 O3 |
| Smiles: | CC(=C)[C@@H]1CCC2(CC[C@]3(C)C(CCC4[C@@]5(C)C/C(=C\c6ccccc6)C([C@@](C)(C)C5CC[C@@]34C)=O)C12)C(=O)OC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 8.9942 |
| logD: | 8.9942 |
| logSw: | -6.0794 |
| Hydrogen bond acceptors count: | 5 |
| Polar surface area: | 34.528 |
| InChI Key: | VXHGZMADPGKYHA-SQUSRQQCSA-N |