Tocoretinate
[(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
Also Known As: Tocoretinate|tretinoin tocoferil|Tocopheryl retinoate|olcenon|Toco-retinoate|Tocorretinate|Not Available|d-alpha-Tocopheryl Retinoate|Tretinoine tocoferil|Tretinoin tocoferil [INN]|Tretinoina tocoferilo|dl-alpha-Tocopheryl Retinoate|tretinoinum tocoferilum|alpha-Tocopheryl retinoate|Tretinoin tocoferil (JAN)|TOCORETINATE [MI]|dl-?-Tocopheryl Retinoate|TOCORETINATE [JAN]|dl-alpha-TocopherylRetinoate|TRETINOIN TOCOFERIL [JAN]|NCGC00181354-01|.ALPHA.-TOCOPHERYL RETINOATE|Tox21_112812|AC-790|TRETINOIN TOCOFERIL [WHO-DD]|L300|D-.ALPHA.-TOCOPHEROL RETINOATE|D-.ALPHA.-TOCOPHERYL RETINOATE|L-300|N-021
| Molecular Formula | C49H76O3 |
|---|---|
| Molecular Weight | 712.57947 g/mol |
| LogP | 14.57166 |
| Topological Polar Surface Area | 35.53 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 18 |
| Exact Mass | 712.57947 |
| Monoisotopic Mass | 712.57947 |
| Heavy Atoms | 52 |
| Complexity | 1509.1697 |
Chemical Identifiers
| CAS Number | 40516-49-2 |
|---|---|
| SMILES | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=C(C3=C(C(=C2C)C)O[C@](CC3)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)/C)/C |
Product Overview
Tocoretinate (CAS 40516-49-2), with molecular formula C49H76O3 and molecular weight 712.57947 g/mol. 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.