2,3-dihydroxypropyl (E)-25-(4-hydroxy-3-methoxyphenyl)-23-oxopentacos-24-enoate
PubChem CID: 73347275
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| Compound Synonyms | CHEMBL2375495 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 680.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dihydroxypropyl (E)-25-(4-hydroxy-3-methoxyphenyl)-23-oxopentacos-24-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 10.0 |
| Molecular Formula | C35H58O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVGREMLOMIBGBX-WJTDDFOZSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -4.164 |
| Rotatable Bond Count | 29.0 |
| Logd | 4.332 |
| Compound Name | 2,3-dihydroxypropyl (E)-25-(4-hydroxy-3-methoxyphenyl)-23-oxopentacos-24-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.418 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.418 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 590.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.007534685714289 |
| Inchi | InChI=1S/C35H58O7/c1-41-34-27-30(24-26-33(34)39)23-25-31(37)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-35(40)42-29-32(38)28-36/h23-27,32,36,38-39H,2-22,28-29H2,1H3/b25-23+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all