(E)-20-[3-oxidanyl-5-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]phenyl]sulfanylicos-7-enoic acid

Systemtic Name: (E)-20-[3-oxidanyl-5-[(3-oxidanyl-3-oxidanylidene-propanoyl)amino]phenyl]sulfanylicos-7-enoic acid Openeye Name: (E)-20-[3-hydroxy-5-[(3-hydroxy-3-oxo-propanoyl)amino]phenyl]sulfanylicos-7-enoic acid CAS Name: (E)-20-[[3-hydroxy-5-[(3-hydroxy-1,3-dioxopropyl)amino]phenyl]thio]-7-eicosenoic acid IUPAC Name: (E)-20-[3-hydroxy-5-[(3-hydroxy-3-oxopropanoyl)amino]phenyl]sulfanylicos-7-enoic acid Traditional Name: (E)-20-[[3-hydroxy-5-[(3-hydroxy-3-keto-propanoyl)amino]phenyl]thio]eicos-7-enoic acid Formula: C29H45NO6S MolecularWeight: 535.7357

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C=C1O)SCCCCCCCCCCCCC=CCCCCCC(=O)O)NC(=O)CC(=O)O

Isomeric SMILES

C1=C(C=C(C=C1O)SCCCCCCCCCCCC/C=C/CCCCCC(=O)O)NC(=O)CC(=O)O

InChI

InChI=1S/C29H45NO6S/c31-25-20-24(30-27(32)23-29(35)36)21-26(22-25)37-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-28(33)34/h6,8,20-22,31H,1-5,7,9-19,23H2,(H,30,32)(H,33,34)(H,35,36)/b8-6+