[(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate
PubChem CID: 44613555
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1086772 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SFZVRHWQKJMBGD-VSXZLIJLSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.002 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.634 |
| Compound Name | [(4R,7E,9E,15Z)-17-hydroxyheptadeca-7,9,15-trien-11,13-diyn-4-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -3.5969676 |
| Inchi | InChI=1S/C19H24O3/c1-3-15-19(22-18(2)21)16-13-11-9-7-5-4-6-8-10-12-14-17-20/h5,7,9,11-12,14,19-20H,3,13,15-17H2,1-2H3/b7-5+,11-9+,14-12-/t19-/m1/s1 |
| Smiles | CCC[C@H](CC/C=C/C=C/C#CC#C/C=C\CO)OC(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Aureum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Chaishoui (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Bupleurum Flacatum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticescens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Bupleurum Fruticosum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Bupleurum Hamiltonii (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Bupleurum Longicaule (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Bupleurum Longiradiatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Bupleurum Marginatum (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Bupleurum Polyclonum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Bupleurum Rigidum (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Bupleurum Rockii (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Bupleurum Rotundifolium (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Bupleurum Salicifolium (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Bupleurum Sibiricum (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Bupleurum Smithii (Plant) Rel Props:Reference: