3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-14-methyl-1-oxidanyl-pentadeca-3,5-dienyl]benzoic acid

Systemtic Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-14-methyl-1-oxidanyl-pentadeca-3,5-dienyl]benzoic acid Openeye Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-hydroxy-14-methyl-pentadeca-3,5-dienyl]benzoic acid CAS Name: 3-[(3E,5E)-2-(2-carboxyethylthio)-1-hydroxy-14-methylpentadeca-3,5-dienyl]benzoic acid IUPAC Name: 3-[(3E,5E)-2-(2-carboxyethylsulfanyl)-1-hydroxy-14-methylpentadeca-3,5-dienyl]benzoic acid Traditional Name: 3-[(3E,5E)-2-(2-carboxyethylthio)-1-hydroxy-14-methyl-pentadeca-3,5-dienyl]benzoic acid Formula: C26H38O5S MolecularWeight: 462.64192

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCC=CC=CC(C(C1=CC=CC(=C1)C(=O)O)O)SCCC(=O)O

Isomeric SMILES

CC(C)CCCCCCC/C=C/C=C/C(C(C1=CC=CC(=C1)C(=O)O)O)SCCC(=O)O

InChI

InChI=1S/C26H38O5S/c1-20(2)13-10-8-6-4-3-5-7-9-11-16-23(32-18-17-24(27)28)25(29)21-14-12-15-22(19-21)26(30)31/h7,9,11-12,14-16,19-20,23,25,29H,3-6,8,10,13,17-18H2,1-2H3,(H,27,28)(H,30,31)/b9-7+,16-11+