[6-(hydroxymethyl)-2-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-4-octadecanoyloxy-5-oxidanyl-oxan-3-yl] 2,4,6,8,10,12,14,16-octamethyl-17-oxidanyl-tetratriacontanoate

Systemtic Name: [6-(hydroxymethyl)-2-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-4-octadecanoyloxy-5-oxidanyl-oxan-3-yl] 2,4,6,8,10,12,14,16-octamethyl-17-oxidanyl-tetratriacontanoate Openeye Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxy-tetrahydropyran-3-yl] 17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-tetratriacontanoate CAS Name: 17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid [2-[[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-2-oxanyl]oxy]-5-hydroxy-6-(hydroxymethyl)-4-(1-oxooctadecoxy)-3-oxanyl] ester IUPAC Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-octadecanoyloxyoxan-3-yl] 17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoate Traditional Name: 17-hydroxy-2,4,6,8,10,12,14,16-octamethyl-geddic acid [2-(4,5-dihydroxy-6-methylol-3-sulfoxy-tetrahydropyran-2-yl)oxy-5-hydroxy-6-methylol-4-stearoyloxy-tetrahydropyran-3-yl] ester Formula: C72H138O17S MolecularWeight: 1307.92092

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)CCCCCCCCCCCCCCCCC)O

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(C(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)CC(C)C(=O)OC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)OS(=O)(=O)O)CO)O)OC(=O)CCCCCCCCCCCCCCCCC)O

InChI

InChI=1S/C72H138O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-60(75)58(9)48-56(7)46-54(5)44-52(3)43-53(4)45-55(6)47-57(8)49-59(10)70(80)87-69-67(86-63(76)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2)65(78)62(51-74)85-72(69)88-71-68(89-90(81,82)83)66(79)64(77)61(50-73)84-71/h52-62,64-69,71-75,77-79H,11-51H2,1-10H3,(H,81,82,83)