[2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate
PubChem CID: 10919289
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| Compound Synonyms | CHEMBL452985 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 15.1 |
| Molecular Formula | C40H74O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PHVWLLRQGNSGAW-MLWYYCKJSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.327 |
| Rotatable Bond Count | 37.0 |
| Logd | 5.849 |
| Compound Name | [2-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] nonadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.554 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.554 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 635.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -10.8670674 |
| Inchi | InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,41H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18- |
| Smiles | CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all