Docosylferulate
PubChem CID: 14238616
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| Compound Synonyms | docosyl ferulate, 101927-24-6, Docosyl trans-ferulate, (E)-Docosyl 3-(4-hydroxy-3-methoxyphenyl)acrylate, 2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, docosyl ester, (2E)-, DOCOSYL FERULATE [USP-RS], docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, E-Ferulic acid docosyl ester, A2T8GNE262, DOCOSYL FERULATE (USP-RS), DOCOSYL TRANS-FERULATE (CONSTITUENT OF PYGEUM) [DSC], Docosyl 3-(4-hydroxy-3-methoxyphenyl)acrylate, CHEBI:68000, G69422, (E)-Docosyl3-(4-hydroxy-3-methoxyphenyl)acrylate, DOCOSYL TRANS-FERULATE (CONSTITUENT OF PYGEUM), Q27136483, DOCOSYL 3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE, 888-018-2 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | docosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.8 |
| Molecular Formula | C32H54O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | USNYNNITUQSEEV-SHHOIMCASA-N |
| Fcsp3 | 0.71875 |
| Logs | -2.855 |
| Rotatable Bond Count | 25.0 |
| Logd | 3.117 |
| Compound Name | Docosylferulate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.402 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.402 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 502.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.519769333333334 |
| Inchi | InChI=1S/C32H54O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-32(34)26-24-29-23-25-30(33)31(28-29)35-2/h23-26,28,33H,3-22,27H2,1-2H3/b26-24+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/C1=CC(=C(C=C1)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Panax Japonicus (Plant) Rel Props:Source_db:npass_chem_all