4-[(Z,5S,6R)-1,5-bis(oxidanyl)-1-oxidanylidene-21-phenyl-henicos-7-en-6-yl]sulfanylbenzoic acid

Systemtic Name: 4-[(Z,5S,6R)-1,5-bis(oxidanyl)-1-oxidanylidene-21-phenyl-henicos-7-en-6-yl]sulfanylbenzoic acid Openeye Name: 4-[(Z,1R)-1-[(1S)-1,5-dihydroxy-5-oxo-pentyl]-16-phenyl-hexadec-2-enyl]sulfanylbenzoic acid CAS Name: 4-[[(Z,5S,6R)-1,5-dihydroxy-1-oxo-21-phenylheneicos-7-en-6-yl]thio]benzoic acid IUPAC Name: 4-[(Z,5S,6R)-1,5-dihydroxy-1-oxo-21-phenylhenicos-7-en-6-yl]sulfanylbenzoic acid Traditional Name: 4-[[(Z,1R)-1-[(1S)-1,5-dihydroxy-5-keto-pentyl]-16-phenyl-hexadec-2-enyl]thio]benzoic acid Formula: C34H48O5S MolecularWeight: 568.80692

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C34H48O5S/c35-31(21-17-23-33(36)37)32(40-30-26-24-29(25-27-30)34(38)39)22-16-11-9-7-5-3-1-2-4-6-8-10-13-18-28-19-14-12-15-20-28/h12,14-16,19-20,22,24-27,31-32,35H,1-11,13,17-18,21,23H2,(H,36,37)(H,38,39)/b22-16-/t31-,32+/m0/s1