[(Z,11S,16S)-11,16,18-trihydroxyoctadec-9-en-12,14-diynyl] acetate
PubChem CID: 156015096
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| Compound Synonyms | CHEMBL4640323 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(Z,11S,16S)-11,16,18-trihydroxyoctadec-9-en-12,14-diynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C20H30O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXCCKWRKONCMRZ-MYPZJPOHSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.569 |
| Rotatable Bond Count | 14.0 |
| Logd | 2.749 |
| Compound Name | [(Z,11S,16S)-11,16,18-trihydroxyoctadec-9-en-12,14-diynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 350.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 350.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.893621 |
| Inchi | InChI=1S/C20H30O5/c1-18(22)25-17-11-7-5-3-2-4-6-8-12-19(23)13-9-10-14-20(24)15-16-21/h8,12,19-21,23-24H,2-7,11,15-17H2,1H3/b12-8-/t19-,20+/m0/s1 |
| Smiles | CC(=O)OCCCCCCCC/C=C\[C@@H](C#CC#C[C@H](CCO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oplopanax Horridus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients