Gymnasterkoreayne C
PubChem CID: 11779567
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| Compound Synonyms | GYMNASTERKOREAYNE C, [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] Acetate, ((3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl) acetate, CHEMBL463830, 450407-07-5 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,8S,9Z)-8-hydroxyheptadeca-1,9,16-trien-4,6-diyn-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLZZUDXEHSVXOR-ZUKORNFRSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.28 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.657 |
| Compound Name | Gymnasterkoreayne C |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8396676000000003 |
| Inchi | InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-14-18(21)15-12-13-16-19(5-2)22-17(3)20/h4-5,11,14,18-19,21H,1-2,6-10H2,3H3/b14-11-/t18-,19-/m0/s1 |
| Smiles | CC(=O)O[C@@H](C=C)C#CC#C[C@H](/C=C\CCCCCC=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all