TL;DR: (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid (CAS 68937-90-6) is a chemical compound with molecular formula C54H56O6 and molecular weight 800.4077 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
18-(18-octadeca-3,5,7,9,11,13,15,17-octaenoyloxyoctadeca-3,5,7,9,11,13,15,17-octaenoyloxy)octadeca-3,5,7,9,11,13,15,17-octaenoic acid
Also Known As: (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid
| Molecular Formula | C54H56O6 |
| Molecular Weight | 800.4077 g/mol |
| XLogP | 14.3 |
| Topological Polar Surface Area (TPSA) | 89.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 31 |
| Exact Mass | 800.4077 Da |
| Heavy Atoms | 60 |
| Complexity | 1940.0 |
| SMILES | C=CC=CC=CC=CC=CC=CC=CC=CCC(=O)OC=CC=CC=CC=CC=CC=CC=CC=CCC(=O)OC=CC=CC=CC=CC=CC=CC=CC=CCC(=O)O |
| InChIKey | CFQZKFWQLAHGSL-UHFFFAOYSA-N |
The XLogP value of 14.3 indicates that (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 89.9 Ų falls within the moderate polarity range, balancing permeability and solubility for (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid. Following Lipinski's Rule of Five, (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
The CAS number of (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid is 68937-90-6.
The molecular formula of (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid is C54H56O6.
The molecular weight of (3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(3E,5E,7E,9E,11E,13E,15E)-octadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoyl]oxyoctadeca-3,5,7,9,11,13,15,17-octaenoic acid is 800.4077 g/mol.
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