[(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate
PubChem CID: 53348971
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| Compound Synonyms | CHEMBL4649509 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 495.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOKHCWHJBDFVGB-PZBSJLNOSA-N |
| Fcsp3 | 0.65 |
| Logs | -4.274 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.844 |
| Compound Name | [(E,9S,16R)-9,16-dihydroxyoctadec-10-en-12,14-diynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5534272 |
| Inchi | InChI=1S/C20H30O4/c1-3-19(22)14-10-7-8-12-16-20(23)15-11-6-4-5-9-13-17-24-18(2)21/h12,16,19-20,22-23H,3-6,9,11,13,15,17H2,1-2H3/b16-12+/t19-,20+/m1/s1 |
| Smiles | CC[C@H](C#CC#C/C=C/[C@H](CCCCCCCCOC(=O)C)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