2-[11-[51-dodecylsulfanylhenpentacontanoyl(ethyl)amino]undecanoylamino]pentanedioic acid

Systemtic Name: 2-[11-[51-dodecylsulfanylhenpentacontanoyl(ethyl)amino]undecanoylamino]pentanedioic acid Openeye Name: 2-[11-[51-dodecylsulfanylhenpentacontanoyl(ethyl)amino]undecanoylamino]pentanedioic acid CAS Name: 2-[[11-[[51-(dodecylthio)-1-oxohenpentacontyl]-ethylamino]-1-oxoundecyl]amino]pentanedioic acid IUPAC Name: 2-[11-[51-dodecylsulfanylhenpentacontanoyl(ethyl)amino]undecanoylamino]pentanedioic acid Traditional Name: 2-[11-[ethyl-[51-(laurylthio)henpentacontanoyl]amino]undecanoylamino]glutaric acid Formula: C81H158N2O6S MolecularWeight: 1288.19602

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCSCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N(CC)CCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C81H158N2O6S/c1-3-5-6-7-8-9-53-58-63-68-75-90-76-69-64-59-54-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-56-61-66-71-79(85)83(4-2)74-67-62-57-52-51-55-60-65-70-78(84)82-77(81(88)89)72-73-80(86)87/h77H,3-76H2,1-2H3,(H,82,84)(H,86,87)(H,88,89)