4-[(Z,5S,6R)-1,5-bis(oxidanyl)-1-oxidanylidene-17-phenyl-heptadec-7-en-6-yl]sulfanylbenzoic acid

Systemtic Name: 4-[(Z,5S,6R)-1,5-bis(oxidanyl)-1-oxidanylidene-17-phenyl-heptadec-7-en-6-yl]sulfanylbenzoic acid Openeye Name: 4-[(Z,1R)-1-[(1S)-1,5-dihydroxy-5-oxo-pentyl]-12-phenyl-dodec-2-enyl]sulfanylbenzoic acid CAS Name: 4-[[(Z,5S,6R)-1,5-dihydroxy-1-oxo-17-phenylheptadec-7-en-6-yl]thio]benzoic acid IUPAC Name: 4-[(Z,5S,6R)-1,5-dihydroxy-1-oxo-17-phenylheptadec-7-en-6-yl]sulfanylbenzoic acid Traditional Name: 4-[[(Z,1R)-1-[(1S)-1,5-dihydroxy-5-keto-pentyl]-12-phenyl-dodec-2-enyl]thio]benzoic acid Formula: C30H40O5S MolecularWeight: 512.7006

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C30H40O5S/c31-27(17-13-19-29(32)33)28(36-26-22-20-25(21-23-26)30(34)35)18-12-7-5-3-1-2-4-6-9-14-24-15-10-8-11-16-24/h8,10-12,15-16,18,20-23,27-28,31H,1-7,9,13-14,17,19H2,(H,32,33)(H,34,35)/b18-12-/t27-,28+/m0/s1