tris[(8Z,11Z)-heptadeca-8,11-dienyl] propane-1,2,3-tricarboxylate
PubChem CID: 45109763
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| Compound Synonyms | F87A0C51-BA7E-4659-BDFF-20BE32981708 |
|---|---|
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tris[(8Z,11Z)-heptadeca-8,11-dienyl] propane-1,2,3-tricarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 19.8 |
| Molecular Formula | C57H98O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHPXTWFPAPSJEN-BBWANDEASA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -0.421 |
| Rotatable Bond Count | 50.0 |
| Logd | 7.082 |
| Compound Name | tris[(8Z,11Z)-heptadeca-8,11-dienyl] propane-1,2,3-tricarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 878.736 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 878.736 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 879.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 6.0 |
| Esol | -14.434810999999996 |
| Inchi | InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61-55(58)52-54(57(60)63-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-56(59)62-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27- |
| Smiles | CCCCC/C=C\C/C=C\CCCCCCCOC(=O)CC(C(=O)OCCCCCCC/C=C\C/C=C\CCCCC)CC(=O)OCCCCCCC/C=C\C/C=C\CCCCC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 6.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panax Quinquefolius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients