[(9Z,16R)-16-hydroxyoctadeca-9,17-dien-12,14-diynyl] acetate
PubChem CID: 156019578
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| Compound Synonyms | CHEMBL4646547 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(9Z,16R)-16-hydroxyoctadeca-9,17-dien-12,14-diynyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVHKHZFWHODNQJ-MWGFUINXSA-N |
| Fcsp3 | 0.55 |
| Logs | -4.09 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.32 |
| Compound Name | [(9Z,16R)-16-hydroxyoctadeca-9,17-dien-12,14-diynyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.1662342 |
| Inchi | InChI=1S/C20H28O3/c1-3-20(22)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-23-19(2)21/h3,5,7,20,22H,1,4,6,8-10,12,14,16,18H2,2H3/b7-5-/t20-/m1/s1 |
| Smiles | CC(=O)OCCCCCCCC/C=C\CC#CC#C[C@@H](C=C)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