4-[(Z,5S,6R)-1,5-bis(oxidanyl)-1-oxidanylidene-16-phenyl-hexadec-7-en-6-yl]sulfanylbenzoic acid

Systemtic Name: 4-[(Z,5S,6R)-1,5-bis(oxidanyl)-1-oxidanylidene-16-phenyl-hexadec-7-en-6-yl]sulfanylbenzoic acid Openeye Name: 4-[(Z,1R)-1-[(1S)-1,5-dihydroxy-5-oxo-pentyl]-11-phenyl-undec-2-enyl]sulfanylbenzoic acid CAS Name: 4-[[(Z,5S,6R)-1,5-dihydroxy-1-oxo-16-phenylhexadec-7-en-6-yl]thio]benzoic acid IUPAC Name: 4-[(Z,5S,6R)-1,5-dihydroxy-1-oxo-16-phenylhexadec-7-en-6-yl]sulfanylbenzoic acid Traditional Name: 4-[[(Z,1R)-1-[(1S)-1,5-dihydroxy-5-keto-pentyl]-11-phenyl-undec-2-enyl]thio]benzoic acid Formula: C29H38O5S MolecularWeight: 498.67402

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCCCCCCCC=CC(C(CCCC(=O)O)O)SC2=CC=C(C=C2)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CCCCCCCC/C=C\[C@H]([C@H](CCCC(=O)O)O)SC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C29H38O5S/c30-26(16-12-18-28(31)32)27(35-25-21-19-24(20-22-25)29(33)34)17-11-6-4-2-1-3-5-8-13-23-14-9-7-10-15-23/h7,9-11,14-15,17,19-22,26-27,30H,1-6,8,12-13,16,18H2,(H,31,32)(H,33,34)/b17-11-/t26-,27+/m0/s1