11-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,5-bis(oxidanyl)-4-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-oxan-2-yl]oxyicosanoic acid

Systemtic Name: 11-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,5-bis(oxidanyl)-4-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-oxan-2-yl]oxyicosanoic acid Openeye Name: 11-[(2S,3R,4R,5S,6S)-6-(acetoxymethyl)-3,5-dihydroxy-4-(3-hydroxy-3-oxo-propanoyl)oxy-tetrahydropyran-2-yl]oxyicosanoic acid CAS Name: 11-[[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-hydroxy-1,3-dioxopropoxy)-2-oxanyl]oxy]eicosanoic acid IUPAC Name: 11-[(2S,3R,4R,5S,6S)-6-(acetyloxymethyl)-3,5-dihydroxy-4-(3-hydroxy-3-oxopropanoyl)oxyoxan-2-yl]oxyicosanoic acid Traditional Name: 11-[(2S,3R,4R,5S,6S)-6-(acetoxymethyl)-3,5-dihydroxy-4-(3-hydroxy-3-keto-propanoyl)oxy-tetrahydropyran-2-yl]oxyarachidic acid Formula: C31H54O12 MolecularWeight: 618.75326

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(CCCCCCCCCC(=O)O)OC1C(C(C(C(O1)COC(=O)C)O)OC(=O)CC(=O)O)O

Isomeric SMILES

CCCCCCCCCC(CCCCCCCCCC(=O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)COC(=O)C)O)OC(=O)CC(=O)O)O

InChI

InChI=1S/C31H54O12/c1-3-4-5-6-8-11-14-17-23(18-15-12-9-7-10-13-16-19-25(33)34)41-31-29(39)30(43-27(37)20-26(35)36)28(38)24(42-31)21-40-22(2)32/h23-24,28-31,38-39H,3-21H2,1-2H3,(H,33,34)(H,35,36)/t23?,24-,28-,29+,30+,31-/m0/s1