1-Isoferulyl-3-pentacosanoyl glycerol
PubChem CID: 129845809
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| Compound Synonyms | 1-isoferulyl-3-pentacosanoyl glycerol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC=O)OCCCOC/C=C/cccccc6)O))OC)))))))))))O |
| Heavy Atom Count | 44.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Methoxyphenols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]propyl] pentacosanoate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 13.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H66O6 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZERTUMFMRHOKBO-OCEACIFDSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 32.0 |
| Synonyms | 1-isoferulyl-3-pentacosanoyl glycerol, 1-isoferulyl-3-pentacosanoylglycerol, glycerol-1-isoferulyl-3-pentacosanoyl |
| Esol Class | Insoluble |
| Functional Groups | CO, COC, COC(C)=O, c/C=C/C, cO, cOC |
| Compound Name | 1-Isoferulyl-3-pentacosanoyl glycerol |
| Exact Mass | 618.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 618.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 618.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-38(41)44-33-35(39)32-43-30-25-26-34-28-29-37(42-2)36(40)31-34/h25-26,28-29,31,35,39-40H,3-24,27,30,32-33H2,1-2H3/b26-25+ |
| Smiles | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC/C=C/C1=CC(=C(C=C1)OC)O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Tamarix Aphylla (Plant) Rel Props:Reference:ISBN:9788185042145