2-methoxy-5-oxidanylidene-7-[(E)-20-oxidanyl-20-oxidanylidene-icos-13-enyl]sulfanyl-1H-quinoline-3-carboxylic acid

Systemtic Name: 2-methoxy-5-oxidanylidene-7-[(E)-20-oxidanyl-20-oxidanylidene-icos-13-enyl]sulfanyl-1H-quinoline-3-carboxylic acid Openeye Name: 7-[(E)-20-hydroxy-20-oxo-icos-13-enyl]sulfanyl-2-methoxy-5-oxo-1H-quinoline-3-carboxylic acid CAS Name: 7-[[(E)-20-hydroxy-20-oxoeicos-13-enyl]thio]-2-methoxy-5-oxo-1H-quinoline-3-carboxylic acid IUPAC Name: 7-[(E)-20-hydroxy-20-oxoicos-13-enyl]sulfanyl-2-methoxy-5-oxo-1H-quinoline-3-carboxylic acid Traditional Name: 7-[[(E)-20-hydroxy-20-keto-eicos-13-enyl]thio]-5-keto-2-methoxy-1H-quinoline-3-carboxylic acid Formula: C31H45NO6S MolecularWeight: 559.7571

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=CC(=CC2=O)SCCCCCCCCCCCCC=CCCCCCC(=O)O)N1)C(=O)O

Isomeric SMILES

COC1=C(C=C2C(=CC(=CC2=O)SCCCCCCCCCCCC/C=C/CCCCCC(=O)O)N1)C(=O)O

InChI

InChI=1S/C31H45NO6S/c1-38-30-26(31(36)37)23-25-27(32-30)21-24(22-28(25)33)39-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-29(34)35/h7,9,21-23,32H,2-6,8,10-20H2,1H3,(H,34,35)(H,36,37)/b9-7+