[(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-Trimethyltridecyl]-3,4-Dihydrochromen-6-Yl] (2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-Trimethylcyclohexen-1-Yl)Nona-2,4,6,8-Tetraenoate
Representations & DB's id
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| ChEBI: | CHEBI:32240 | |
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| ChEMBL: | CHEMBL262520 | |
| PubChem: | 5282180 | |
| IUPAC: | [(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-yl] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate | |
| Standard InChI: | InChI=1S/C49H76O3/c1-34(2)19-14-20-35(3)21-15-22-36(4)25-17-31-49(13)32-29-43-42(10)46(40(8)41(9)47(43)52-49)51-45(50)33-38(6)24-16-23-37(5)27-28-44-39(7)26-18-30-48(44,11)12/h16,23-24,27-28,33-36H,14-15,17-22,25-26,29-32H2,1-13H3/b24-16+,28-27+,37-23+,38-33+/t35-,36-,49-/m1/s1 | |
| Standard InChI Key: | RIQIJXOWVAHQES-UNAKLNRMSA-N | |
| SMILES: | C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)C)C)C)CCC[C@@H](CCCC(C)C)C | |
Molecular propeties
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| AlogP: | 14.57 | |
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| Hydrogen bonds acceptors: | 3 | |
| Hydrogen bonds donors: | 0 | |
| Rotatable bonds: | 18 | |
| Number of rings: | 3 | |
| Molecular Weight: | 712.58 | |
| Topological polar surface area: | 35.5 | |
| Number of aromatic rings: | 1 | |
| Fsp3: | 0.653 | |
| Number of carbons: | 49 | |
In vitro data
| Activity Type | Activity Value | Target Name | UniProt ID | Ref. |
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