1,2,3-Tris-(trans,trans,trans-octadeca-9,11,13-trienoyloxy)-propane
PubChem CID: 10123685
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| Compound Synonyms | 1,2,3-tris-(trans,trans,trans-octadeca-9,11,13-trienoyloxy)-propane |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxy]propyl (9E,11E,13E)-octadeca-9,11,13-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 19.8 |
| Molecular Formula | C57H92O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SBOBXVGDOAOGKL-JXOWYXBGSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.281 |
| Rotatable Bond Count | 47.0 |
| Logd | 6.048 |
| Compound Name | 1,2,3-Tris-(trans,trans,trans-octadeca-9,11,13-trienoyloxy)-propane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 872.689 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 872.689 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 873.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 9.0 |
| Esol | -14.601613399999998 |
| Inchi | InChI=1S/C57H92O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h13-30,54H,4-12,31-53H2,1-3H3/b16-13+,17-14+,18-15+,22-19+,23-20+,24-21+,28-25+,29-26+,30-27+ |
| Smiles | CCCC/C=C/C=C/C=C/CCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C=C/C=C/CCCC)COC(=O)CCCCCCC/C=C/C=C/C=C/CCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 9.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aleurites Cordata (Plant) Rel Props:Source_db:cmaup_ingredients