[2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-5-octadecanoyloxy-3-oxidanyl-oxan-4-yl] 2,4,6-trimethyl-7-oxidanyl-tetracosanoate

Systemtic Name: [2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-5-octadecanoyloxy-3-oxidanyl-oxan-4-yl] 2,4,6-trimethyl-7-oxidanyl-tetracosanoate Openeye Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxy-tetrahydropyran-4-yl] 7-hydroxy-2,4,6-trimethyl-tetracosanoate CAS Name: 7-hydroxy-2,4,6-trimethyltetracosanoic acid [2-[[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-2-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-(1-oxooctadecoxy)-4-oxanyl] ester IUPAC Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxyoxan-4-yl] 7-hydroxy-2,4,6-trimethyltetracosanoate Traditional Name: 7-hydroxy-2,4,6-trimethyl-lignoceric acid [2-(4,5-dihydroxy-6-methylol-3-sulfoxy-tetrahydropyran-2-yl)oxy-5-hydroxy-6-methylol-3-stearoyloxy-tetrahydropyran-4-yl] ester Formula: C57H108O17S MolecularWeight: 1097.52222

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(C(C)CC(C)CC(C)C(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(C(C)CC(C)CC(C)C(=O)OC1C(C(OC(C1OC(=O)CCCCCCCCCCCCCCCCC)OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O)O

InChI

InChI=1S/C57H108O17S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-45(60)43(4)38-42(3)39-44(5)55(65)72-52-50(63)47(41-59)70-57(73-56-53(74-75(66,67)68)51(64)49(62)46(40-58)69-56)54(52)71-48(61)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42-47,49-54,56-60,62-64H,6-41H2,1-5H3,(H,66,67,68)