(2S,3S,8R,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol
PubChem CID: 162957704
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | BEZRAMBFCSSHHE-PBHPRKEXSA-N |
| Fcsp3 | 0.5294117647058824 |
| Rotatable Bond Count | 9.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | (2S,3S,8R,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,8R,9Z)-heptadeca-9,16-dien-4,6-diyne-2,3,8-triol |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -2.7895311999999994 |
| Inchi | InChI=1S/C17H24O3/c1-3-4-5-6-7-8-9-12-16(19)13-10-11-14-17(20)15(2)18/h3,9,12,15-20H,1,4-8H2,2H3/b12-9-/t15-,16+,17-/m0/s1 |
| Smiles | C[C@@H]([C@H](C#CC#C[C@@H](/C=C\CCCCCC=C)O)O)O |
| Xlogp | 2.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C17H24O3 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients