[2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-5-octadecanoyloxy-3-oxidanyl-oxan-4-yl] 2,4,6,8-tetramethyl-9-oxidanyl-hexacosanoate

Systemtic Name: [2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-5-octadecanoyloxy-3-oxidanyl-oxan-4-yl] 2,4,6,8-tetramethyl-9-oxidanyl-hexacosanoate Openeye Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxy-tetrahydropyran-4-yl] 9-hydroxy-2,4,6,8-tetramethyl-hexacosanoate CAS Name: 9-hydroxy-2,4,6,8-tetramethylhexacosanoic 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] 9-hydroxy-2,4,6,8-tetramethylhexacosanoate Traditional Name: 9-hydroxy-2,4,6,8-tetramethyl-cerotic acid [2-(4,5-dihydroxy-6-methylol-3-sulfoxy-tetrahydropyran-2-yl)oxy-5-hydroxy-6-methylol-3-stearoyloxy-tetrahydropyran-4-yl] ester Formula: C60H114O17S MolecularWeight: 1139.60196

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(C(C)CC(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)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/C60H114O17S/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-48(63)46(5)40-44(3)39-45(4)41-47(6)58(68)75-55-53(66)50(43-62)73-60(76-59-56(77-78(69,70)71)54(67)52(65)49(42-61)72-59)57(55)74-51(64)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h44-50,52-57,59-63,65-67H,7-43H2,1-6H3,(H,69,70,71)