[(3S,8S,9Z)-3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl] acetate
PubChem CID: 92033991
Connections displayed (default: 10).
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| 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;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,8S,9Z)-3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MMRIWXRWXAPEDX-BTSLHJDJSA-N |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.064 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.609 |
| Compound Name | [(3S,8S,9Z)-3-hydroxyheptadeca-1,9,16-trien-4,6-diyn-8-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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.8396676000000003 |
| Inchi | InChI=1S/C19H24O3/c1-4-6-7-8-9-10-11-15-19(22-17(3)20)16-13-12-14-18(21)5-2/h4-5,11,15,18-19,21H,1-2,6-10H2,3H3/b15-11-/t18-,19-/m0/s1 |
| Smiles | CC(=O)O[C@@H](/C=C\CCCCCC=C)C#CC#C[C@H](C=C)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angiopteris Evecta (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cassipourea Guianensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crotalaria Madurensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lomatia Silaifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stachytarpheta Jamaicensis (Plant) Rel Props:Source_db:cmaup_ingredients