21-oxidanylidene-21-[[2-(4-phosphonobutylsulfanyl)phenyl]amino]henicosanoic acid

Systemtic Name: 21-oxidanylidene-21-[[2-(4-phosphonobutylsulfanyl)phenyl]amino]henicosanoic acid Openeye Name: 21-oxo-21-[2-(4-phosphonobutylsulfanyl)anilino]henicosanoic acid CAS Name: 21-oxo-21-[2-(4-phosphonobutylthio)anilino]heneicosanoic acid IUPAC Name: 21-oxo-21-[2-(4-phosphonobutylsulfanyl)anilino]henicosanoic acid Traditional Name: 21-keto-21-[2-(4-phosphonobutylthio)anilino]heneicosanoic acid Formula: C31H54NO6PS MolecularWeight: 599.802321

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)NC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O)SCCCCP(=O)(O)O

Isomeric SMILES

C1=CC=C(C(=C1)NC(=O)CCCCCCCCCCCCCCCCCCCC(=O)O)SCCCCP(=O)(O)O

InChI

InChI=1S/C31H54NO6PS/c33-30(32-28-22-18-19-23-29(28)40-27-21-20-26-39(36,37)38)24-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-25-31(34)35/h18-19,22-23H,1-17,20-21,24-27H2,(H,32,33)(H,34,35)(H2,36,37,38)