[(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-Hexadecanoyloxy-2,6,6-Trimethylcyclohexen-1-Yl]-3,7,12,16-Tetramethyloctadeca-1,3,5,7,9,11,13,15,17-Nonaenyl]-3,5,5-Trimethylcyclohex-3-En-1-Yl] Hexadecanoate
Representations & DB's id
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| ChEBI: | CHEBI:8183 | |
|---|---|---|
| ChEMBL: | CHEMBL2359253 | |
| PubChem: | 5281250 | |
| IUPAC: | [(1R)-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hexadecanoyloxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-yl] hexadecanoate | |
| Standard InChI: | InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1 | |
| Standard InChI Key: | XACHQDDXHDTRLX-XLVVAOPESA-N | |
| SMILES: | CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)/C)/C)C | |
Molecular propeties
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| AlogP: | 1.9122 | |
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| Hydrogen bonds acceptors: | 4 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 42 | |
| Number of rings: | 2 | |
| Molecular Weight: | 1044.89 | |
| Topological polar surface area: | 52.6 | |
| Number of aromatic rings: | 0 | |
| Fsp3: | 0.667 | |
| Number of carbons: | 72 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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