(3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol
PubChem CID: 156017825
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| Compound Synonyms | CHEMBL4644110 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C17H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAHRGQLBSHWDKX-WGQPWYBMSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.929 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.84 |
| Compound Name | (3S,8S,9Z)-heptadeca-1,9-dien-4,6-diyne-3,8,11-triol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8462311999999996 |
| Inchi | InChI=1S/C17H24O3/c1-3-5-6-7-11-16(19)13-14-17(20)12-9-8-10-15(18)4-2/h4,13-20H,2-3,5-7,11H2,1H3/b14-13-/t15-,16?,17+/m0/s1 |
| Smiles | CCCCCCC(/C=C\[C@@H](C#CC#C[C@H](C=C)O)O)O |
| Nring | 5.0 |
| 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