[5-hexadecanoyloxy-2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-3-oxidanyl-oxan-4-yl] 2,4,6,8,10,12-hexamethyl-13-oxidanyl-triacontanoate

Systemtic Name: [5-hexadecanoyloxy-2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-3-oxidanyl-oxan-4-yl] 2,4,6,8,10,12-hexamethyl-13-oxidanyl-triacontanoate Openeye Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyl-triacontanoate CAS Name: 13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoic acid [2-[[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-2-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-3-(1-oxohexadecoxy)-4-oxanyl] ester IUPAC Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-3-hexadecanoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] 13-hydroxy-2,4,6,8,10,12-hexamethyltriacontanoate Traditional Name: 13-hydroxy-2,4,6,8,10,12-hexamethyl-melissic acid [2-(4,5-dihydroxy-6-methylol-3-sulfoxy-tetrahydropyran-2-yl)oxy-3-hexadecanoyloxy-5-hydroxy-6-methylol-tetrahydropyran-4-yl] ester Formula: C64H122O17S MolecularWeight: 1195.70828

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C64H122O17S/c1-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-52(67)50(7)42-48(5)40-46(3)39-47(4)41-49(6)43-51(8)62(72)79-59-57(70)54(45-66)77-64(80-63-60(81-82(73,74)75)58(71)56(69)53(44-65)76-63)61(59)78-55(68)38-36-34-32-30-28-25-22-20-18-16-14-12-10-2/h46-54,56-61,63-67,69-71H,9-45H2,1-8H3,(H,73,74,75)