[3-oxidanyl-5-[(11E,13E)-7-[[(11E,13E)-1-(3-oxidanyl-5-sulfooxy-phenyl)-9-sulfooxy-pentadeca-11,13-dien-7-yl]disulfanyl]-9-sulfooxy-pentadeca-11,13-dienyl]phenyl] hydrogen sulfate

Systemtic Name: [3-oxidanyl-5-[(11E,13E)-7-[[(11E,13E)-1-(3-oxidanyl-5-sulfooxy-phenyl)-9-sulfooxy-pentadeca-11,13-dien-7-yl]disulfanyl]-9-sulfooxy-pentadeca-11,13-dienyl]phenyl] hydrogen sulfate Openeye Name: [1-[(2E,4E)-hexa-2,4-dienyl]-9-(3-hydroxy-5-sulfooxy-phenyl)-3-[[(5E,7E)-1-[6-(3-hydroxy-5-sulfooxy-phenyl)hexyl]-3-sulfooxy-nona-5,7-dienyl]disulfanyl]nonyl] hydrogen sulfate CAS Name: sulfuric acid [3-hydroxy-5-[(11E,13E)-7-[[(11E,13E)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]-9-sulfooxypentadeca-11,13-dienyl]phenyl] ester IUPAC Name: [3-hydroxy-5-[(11E,13E)-7-[[(11E,13E)-1-(3-hydroxy-5-sulfooxyphenyl)-9-sulfooxypentadeca-11,13-dien-7-yl]disulfanyl]-9-sulfooxypentadeca-11,13-dienyl]phenyl] hydrogen sulfate Traditional Name: sulfuric acid [3-hydroxy-5-[(11E,13E)-7-[[(5E,7E)-1-[6-(3-hydroxy-5-sulfoxy-phenyl)hexyl]-3-sulfoxy-nona-5,7-dienyl]disulfanyl]-9-sulfoxy-pentadeca-11,13-dienyl]phenyl] ester Formula: C42H62O18S6 MolecularWeight: 1047.32088

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Descriptors Computed from Structure

Canonical SMILES:

CC=CC=CCC(CC(CCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)O)SSC(CCCCCCC2=CC(=CC(=C2)OS(=O)(=O)O)O)CC(CC=CC=CC)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

C/C=C/C=C/CC(OS(=O)(=O)O)CC(SSC(CC(OS(=O)(=O)O)C/C=C/C=C/C)CCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)O)CCCCCCC2=CC(=CC(=C2)OS(=O)(=O)O)O

InChI

InChI=1S/C42H62O18S6/c1-3-5-7-15-21-37(57-63(45,46)47)31-41(23-17-11-9-13-19-33-25-35(43)29-39(27-33)59-65(51,52)53)61-62-42(32-38(58-64(48,49)50)22-16-8-6-4-2)24-18-12-10-14-20-34-26-36(44)30-40(28-34)60-66(54,55)56/h3-8,15-16,25-30,37-38,41-44H,9-14,17-24,31-32H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b5-3+,6-4+,15-7+,16-8+