Details of BRUCEANTIN
| IUPAC | methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-10,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Canonical Smiles | CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O |
| Inchi | IRQXZTBHNKVIRL-GOTQHHPNSA-N |
| PubChem ID | 5281304 |
| Smiles | COC(=O)C12OCC34C(CC5C(C)C(=O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24 |
ERROR opening https://cactus.nci.nih.gov/chemical/structure/COC%28%3DO%29C12OCC34C%28CC5C%28C%29C%28%3DO%29C%28%3DO%29CC5%28C%29C3C%28O%29C1O%29OC%28%3DO%29C%28OC%28%3DO%29C%3DC%28C%29C%28C%29C%29C24/file?format=sdf&get3d=True -- COC%28%3DO%29C12OCC34C%28CC5C%28C%29C%28%3DO%29C%28%3DO%29CC5%28C%29C3C%28O%29C1O%29OC%28%3DO%29C%28OC%28%3DO%29C%3DC%28C%29C%28C%29C%29C24 could not be loaded.
| Class | Quassinoids |
| Super Class | Triterpenoids |
| Pathways | Terpenoids |