2-(3-carboxyphenyl)sulfanyl-5-[[3-(4-octadecoxyphenyl)-3-oxidanylidene-propanoyl]amino]benzoic acid

Systemtic Name: 2-(3-carboxyphenyl)sulfanyl-5-[[3-(4-octadecoxyphenyl)-3-oxidanylidene-propanoyl]amino]benzoic acid Openeye Name: 2-(3-carboxyphenyl)sulfanyl-5-[[3-(4-octadecoxyphenyl)-3-oxo-propanoyl]amino]benzoic acid CAS Name: 2-[(3-carboxyphenyl)thio]-5-[[3-(4-octadecoxyphenyl)-1,3-dioxopropyl]amino]benzoic acid IUPAC Name: 2-(3-carboxyphenyl)sulfanyl-5-[[3-(4-octadecoxyphenyl)-3-oxopropanoyl]amino]benzoic acid Traditional Name: 2-[(3-carboxyphenyl)thio]-5-[[3-keto-3-(4-stearyloxyphenyl)propanoyl]amino]benzoic acid Formula: C41H53NO7S MolecularWeight: 703.92702

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CC(=O)NC2=CC(=C(C=C2)SC3=CC=CC(=C3)C(=O)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCCOC1=CC=C(C=C1)C(=O)CC(=O)NC2=CC(=C(C=C2)SC3=CC=CC(=C3)C(=O)O)C(=O)O

InChI

InChI=1S/C41H53NO7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-27-49-34-24-21-31(22-25-34)37(43)30-39(44)42-33-23-26-38(36(29-33)41(47)48)50-35-20-18-19-32(28-35)40(45)46/h18-26,28-29H,2-17,27,30H2,1H3,(H,42,44)(H,45,46)(H,47,48)