[3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate
PubChem CID: 44584138
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| Compound Synonyms | CHEMBL445705 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Molecular Formula | C39H68O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MQGBAQLIFKSMEM-YIEDHNAISA-N |
| Fcsp3 | 0.7435897435897436 |
| Logs | -2.525 |
| Rotatable Bond Count | 34.0 |
| Logd | 5.781 |
| Compound Name | [3-hydroxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9E,12E)-octadeca-9,12-dienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.507 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.507 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 617.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 4.0 |
| Esol | -9.5923016 |
| Inchi | InChI=1S/C39H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,37,40H,3-10,15-16,21-36H2,1-2H3/b13-11+,14-12-,19-17+,20-18- |
| Smiles | CCCCC/C=C/C/C=C/CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 4.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all