Angustibalin
Representations & DB's id
| ||
| ChEBI: | CHEBI:2723 | |
|---|---|---|
| ChEMBL: | CHEMBL486196 | |
| PubChem: | 442142 | |
| IUPAC: | [(3aR,5R,5aR,8aR,9S,9aR)-5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl] acetate | |
| Standard InChI: | InChI=1S/C17H20O5/c1-8-7-12-14(9(2)16(20)22-12)15(21-10(3)18)17(4)11(8)5-6-13(17)19/h5-6,8,11-12,14-15H,2,7H2,1,3-4H3/t8-,11+,12-,14-,15+,17+/m1/s1 | |
| Standard InChI Key: | DCNRYQODUSSOKC-HKHYKUHTSA-N | |
| SMILES: | CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C | |
Molecular propeties
| ||
| AlogP: | 1.82 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 1 | |
| Number of rings: | 3 | |
| Molecular Weight: | 304.13 | |
| Topological polar surface area: | 69.7 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.588 | |
| Number of carbons: | 17 | |