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

Systemtic Name: 4-[(Z,5S,6R)-1,5-bis(oxidanyl)-1-oxidanylidene-16-phenoxy-hexadec-7-en-6-yl]sulfanylbenzoic acid Openeye Name: 4-[(Z,1R)-1-[(1S)-1,5-dihydroxy-5-oxo-pentyl]-11-phenoxy-undec-2-enyl]sulfanylbenzoic acid CAS Name: 4-[[(Z,5S,6R)-1,5-dihydroxy-1-oxo-16-phenoxyhexadec-7-en-6-yl]thio]benzoic acid IUPAC Name: 4-[(Z,5S,6R)-1,5-dihydroxy-1-oxo-16-phenoxyhexadec-7-en-6-yl]sulfanylbenzoic acid Traditional Name: 4-[[(Z,1R)-1-[(1S)-1,5-dihydroxy-5-keto-pentyl]-11-phenoxy-undec-2-enyl]thio]benzoic acid Formula: C29H38O6S MolecularWeight: 514.67342

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H38O6S/c30-26(15-12-17-28(31)32)27(36-25-20-18-23(19-21-25)29(33)34)16-10-5-3-1-2-4-6-11-22-35-24-13-8-7-9-14-24/h7-10,13-14,16,18-21,26-27,30H,1-6,11-12,15,17,22H2,(H,31,32)(H,33,34)/b16-10-/t26-,27+/m0/s1