9,17-Octadecadiene-12,14-diyne-1,11,16-triol
PubChem CID: 102004534
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 9,17-Octadecadiene-12,14-diyne-1,11,16-triol, 211238-60-7, FS-9556, (11s,16r,z)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9Z,11S,16R)-octadeca-9,17-dien-12,14-diyne-1,11,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C18H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MLGPZCOVWKAPPH-BEMCDONGSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.83 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.763 |
| Compound Name | 9,17-Octadecadiene-12,14-diyne-1,11,16-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.078398599999999 |
| Inchi | InChI=1S/C18H26O3/c1-2-17(20)13-10-11-15-18(21)14-9-7-5-3-4-6-8-12-16-19/h2,9,14,17-21H,1,3-8,12,16H2/b14-9-/t17-,18+/m1/s1 |
| Smiles | C=C[C@H](C#CC#C[C@H](/C=C\CCCCCCCCO)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients