[(9S,10E,16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynyl] acetate
PubChem CID: 156020663
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| Compound Synonyms | CHEMBL4646673 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10E,16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIHVXDPAMALUML-PZBSJLNOSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.358 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.975 |
| Compound Name | [(9S,10E,16R)-9,16-dihydroxyoctadeca-10,17-dien-12,14-diynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4905279999999994 |
| Inchi | InChI=1S/C20H28O4/c1-3-19(22)14-10-7-8-12-16-20(23)15-11-6-4-5-9-13-17-24-18(2)21/h3,12,16,19-20,22-23H,1,4-6,9,11,13,15,17H2,2H3/b16-12+/t19-,20+/m1/s1 |
| Smiles | CC(=O)OCCCCCCCC[C@@H](/C=C/C#CC#C[C@@H](C=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