[2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-5-octadecanoyloxy-3-oxidanyl-oxan-4-yl] 2,4,6,8,10-pentamethyl-11-oxidanyl-octacosanoate

Systemtic Name: [2-(hydroxymethyl)-6-[6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-sulfooxy-oxan-2-yl]oxy-5-octadecanoyloxy-3-oxidanyl-oxan-4-yl] 2,4,6,8,10-pentamethyl-11-oxidanyl-octacosanoate Openeye Name: [2-[4,5-dihydroxy-6-(hydroxymethyl)-3-sulfooxy-tetrahydropyran-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-octadecanoyloxy-tetrahydropyran-4-yl] 11-hydroxy-2,4,6,8,10-pentamethyl-octacosanoate CAS Name: 11-hydroxy-2,4,6,8,10-pentamethyloctacosanoic 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] 11-hydroxy-2,4,6,8,10-pentamethyloctacosanoate Traditional Name: 11-hydroxy-2,4,6,8,10-pentamethyl-montanic acid [2-(4,5-dihydroxy-6-methylol-3-sulfoxy-tetrahydropyran-2-yl)oxy-5-hydroxy-6-methylol-3-stearoyloxy-tetrahydropyran-4-yl] ester Formula: C63H120O17S MolecularWeight: 1181.6817

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(C(C)CC(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)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/C63H120O17S/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-51(66)49(6)42-47(4)40-46(3)41-48(5)43-50(7)61(71)78-58-56(69)53(45-65)76-63(79-62-59(80-81(72,73)74)57(70)55(68)52(44-64)75-62)60(58)77-54(67)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2/h46-53,55-60,62-66,68-70H,8-45H2,1-7H3,(H,72,73,74)