(9S,10E,16R)-octadeca-10,17-dien-12,14-diyne-1,9,16-triol
PubChem CID: 156014742
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| Compound Synonyms | CHEMBL4635869 |
|---|---|
| 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 | (9S,10E,16R)-octadeca-10,17-dien-12,14-diyne-1,9,16-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C18H26O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDASGFNJUMBMOX-CJOJLPBESA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -3.865 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.614 |
| Compound Name | (9S,10E,16R)-octadeca-10,17-dien-12,14-diyne-1,9,16-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 | -2.996498599999999 |
| Inchi | InChI=1S/C18H26O3/c1-2-17(20)13-9-6-7-11-15-18(21)14-10-5-3-4-8-12-16-19/h2,11,15,17-21H,1,3-5,8,10,12,14,16H2/b15-11+/t17-,18+/m1/s1 |
| Smiles | C=C[C@H](C#CC#C/C=C/[C@H](CCCCCCCCO)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