Octadecanoic acid, 2,3-bis[(1-oxohexadecyl)oxy]propyl ester
PubChem CID: 91865524
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| Compound Synonyms | 2177-98-2, Octadecanoic acid, 2,3-bis[(1-oxohexadecyl)oxy]propyl ester, 2,3-di(hexadecanoyloxy)propyl octadecanoate, 1,2-PALMITIN-3-STEARIN, 1,2-Dipalmito-3-stearin, SCHEMBL2678858, DTXSID401347306, 1,2-dipalmitoyl-3-stearoyl glycerol, 2,3-Bis(palmitoyloxy)propyl stearate, PD099346, 3-(Stearoyloxy)propane-1,2-diyl dipalmitate, TG 16:0_16:0_18:0, 2-[(2-CHLORO-5-NITRO-PHENYL)METHYLIDENEAMINO]BENZONITRILE |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Triacylglycerols |
| Deep Smiles | CCCCCCCCCCCCCCCCCC=O)OCCOC=O)CCCCCCCCCCCCCCC)))))))))))))))))COC=O)CCCCCCCCCCCCCCC |
| Heavy Atom Count | 59.0 |
| Classyfire Class | Glycerolipids |
| Classyfire Subclass | Triradylcglycerols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-di(hexadecanoyloxy)propyl octadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 23.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C53H102O6 |
| Inchi Key | DQKMNCLZNGAXNX-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 52.0 |
| Synonyms | dipalmitostearin |
| Esol Class | Insoluble |
| Functional Groups | COC(C)=O |
| Compound Name | Octadecanoic acid, 2,3-bis[(1-oxohexadecyl)oxy]propyl ester |
| Exact Mass | 834.768 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 834.768 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 835.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C53H102O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h50H,4-49H2,1-3H3 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Glycerolipids |
- 1. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Reference:ISBN:9788171360536