[(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-Hydroxy-7,11-dimethyl-6-[(Z)-1-oxobut-2-en-2-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2431148 | |
| PubChem: | 72702443 | |
| IUPAC: | [(1R,2S,4R,5R,6S,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-6-[(Z)-1-oxobut-2-en-2-yl]-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate | |
| Standard InChI: | InChI=1S/C25H36O5/c1-5-15(13-26)20-21(29-14(2)27)22-25(30-22)19-7-6-16-12-17(28)8-10-23(16,3)18(19)9-11-24(20,25)4/h5,13,16-22,28H,6-12H2,1-4H3/b15-5+/t16-,17+,18+,19-,20+,21-,22-,23+,24-,25-/m1/s1 | |
| Standard InChI Key: | CQIQFZVEWSZZEF-ODZCDXGJSA-N | |
| SMILES: | C/C=C(/[C@H]1[C@@H](OC(=O)C)[C@@H]2[C@]3([C@]1(C)CC[C@H]1[C@H]3CC[C@H]3[C@]1(C)CC[C@@H](C3)O)O2)C=O | |
Molecular propeties
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| AlogP: | 3.82 | |
|---|---|---|
| Hydrogen bonds acceptors: | 5 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 3 | |
| Number of rings: | 5 | |
| Molecular Weight: | 416.26 | |
| Topological polar surface area: | 76.1 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.84 | |
| Number of carbons: | 25 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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