Aquilaria malaccensis B826416K013
PubChem CID: 54608266
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| Compound Synonyms | NSC332563, AQUILARIA MALACCENSIS B826416K013 |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-docosanoyloxy-2-[(Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxypropyl] docosanoate |
| Prediction Hob | 0.0 |
| Xlogp | 22.8 |
| Molecular Formula | C57H100O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQKOKDBCUSEPCE-FDPJPJEPSA-N |
| Fcsp3 | 0.8070175438596491 |
| Logs | -6.861 |
| Rotatable Bond Count | 51.0 |
| Logd | 5.793 |
| Compound Name | Aquilaria malaccensis B826416K013 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 912.742 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 912.742 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 913.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -16.58210549230769 |
| Inchi | InChI=1S/C57H100O8/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-55(59)63-49-52(65-57(61)47-45-51-44-46-53(58)54(48-51)62-3)50-64-56(60)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h44-48,52,58H,4-43,49-50H2,1-3H3/b47-45- |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)/C=C\C1=CC(=C(C=C1)O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients