(3E)-6-hydroxy-3-(3-hydroxy-5-oxo-4-undecylfuran-2-ylidene)-5-methoxy-7-undecyl-1-benzofuran-2-one
PubChem CID: 54716641
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| Compound Synonyms | CHEMBL453891 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 907.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-6-hydroxy-3-(3-hydroxy-5-oxo-4-undecylfuran-2-ylidene)-5-methoxy-7-undecyl-1-benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Molecular Formula | C35H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLDCOHDFSSUUGT-XPXRSFDGSA-N |
| Fcsp3 | 0.6571428571428571 |
| Logs | -3.382 |
| Rotatable Bond Count | 21.0 |
| Logd | 6.204 |
| Compound Name | (3E)-6-hydroxy-3-(3-hydroxy-5-oxo-4-undecylfuran-2-ylidene)-5-methoxy-7-undecyl-1-benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 584.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.713987485714288 |
| Inchi | InChI=1S/C35H52O7/c1-4-6-8-10-12-14-16-18-20-22-25-30(36)28(40-3)24-27-29(35(39)41-32(25)27)33-31(37)26(34(38)42-33)23-21-19-17-15-13-11-9-7-5-2/h24,36-37H,4-23H2,1-3H3/b33-29+ |
| Smiles | CCCCCCCCCCCC1=C(/C(=C\2/C3=CC(=C(C(=C3OC2=O)CCCCCCCCCCC)O)OC)/OC1=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all