(1S,2R,3'S,5S,6S,9S,11R,14R,15S,17R,19R,21R)-2,3',6-Trimethylspiro[16,18-dioxahexacyclo[15.3.1.02,15.05,14.06,11.015,19]henicosane-21,2'-oxirane]-9-ol
Representations & DB's id
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| ChEBI: | None | |
|---|---|---|
| ChEMBL: | CHEMBL2429881 | |
| PubChem: | 72701755 | |
| IUPAC: | (1S,2R,3'S,5S,6S,9S,11R,14R,15S,17R,19R,21R)-2,3',6-trimethylspiro[16,18-dioxahexacyclo[15.3.1.02,15.05,14.06,11.015,19]henicosane-21,2'-oxirane]-9-ol | |
| Standard InChI: | InChI=1S/C23H34O4/c1-12-22(26-12)17-11-18-23(27-19(22)25-18)16-5-4-13-10-14(24)6-8-20(13,2)15(16)7-9-21(17,23)3/h12-19,24H,4-11H2,1-3H3/t12-,13+,14-,15-,16+,17-,18+,19+,20-,21+,22-,23+/m0/s1 | |
| Standard InChI Key: | PIAIPQKSLMXABP-PRMJRJGLSA-N | |
| SMILES: | O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]31O[C@H]1O[C@@H]3C[C@@H]2[C@@]21O[C@H]2C)C)C | |
Molecular propeties
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| AlogP: | 3.65 | |
|---|---|---|
| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 1 | |
| Rotatable bonds: | 0 | |
| Number of rings: | 8 | |
| Molecular Weight: | 374.25 | |
| Topological polar surface area: | 51.2 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 1 | |
| Number of carbons: | 23 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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