methyl rel-(2E,17xi,18xi,19xi)-2-[(carbamothioylamino)methylidene]-3-oxo-5xi,9xi,13xi-lup-20(29)-en-28-oate
Chemical Structure Depiction of
methyl rel-(2E,17xi,18xi,19xi)-2-[(carbamothioylamino)methylidene]-3-oxo-5xi,9xi,13xi-lup-20(29)-en-28-oate
methyl rel-(2E,17xi,18xi,19xi)-2-[(carbamothioylamino)methylidene]-3-oxo-5xi,9xi,13xi-lup-20(29)-en-28-oate
Compound characteristics
| Compound ID: | N066-0066 |
| Compound Name: | methyl rel-(2E,17xi,18xi,19xi)-2-[(carbamothioylamino)methylidene]-3-oxo-5xi,9xi,13xi-lup-20(29)-en-28-oate |
| Molecular Weight: | 554.84 |
| Molecular Formula: | C33 H50 N2 O3 S |
| Smiles: | CC(=C)C1CCC2(CC[C@]3(C)C(CCC4[C@@]5(C)C\C(=C/NC(N)=S)C([C@@](C)(C)C5CC[C@@]34C)=O)C12)C(=O)OC |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 6.534 |
| logD: | 6.534 |
| logSw: | -5.8417 |
| Hydrogen bond acceptors count: | 7 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 66.8 |
| InChI Key: | MOWARHWKOOUHNL-PQYCCFGWSA-N |