Zerumin A
Representations & DB's id
| ||
| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2332435 | |
| PubChem: | 11723433 | |
| IUPAC: | (Z)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-formylpent-3-enoic acid | |
| Standard InChI: | InChI=1S/C20H30O3/c1-14-6-9-17-19(2,3)10-5-11-20(17,4)16(14)8-7-15(13-21)12-18(22)23/h7,13,16-17H,1,5-6,8-12H2,2-4H3,(H,22,23)/b15-7-/t16-,17-,20+/m0/s1 | |
| Standard InChI Key: | ZAWWSYIDZKWRAI-DTFKRFDDSA-N | |
| SMILES: | O=C/C(=CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C)/CC(=O)O | |
Molecular propeties
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| AlogP: | 4.78 | |
|---|---|---|
| Hydrogen bonds acceptors: | 2 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 5 | |
| Number of rings: | 2 | |
| Molecular Weight: | 318.22 | |
| Topological polar surface area: | 54.4 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.7 | |
| Number of carbons: | 20 | |