3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-octadecanoyl-1-oxidanyl-4-oxidanylidene-henicosan-2-olate

Systemtic Name: 3-[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-3-octadecanoyl-1-oxidanyl-4-oxidanylidene-henicosan-2-olate Openeye Name: 1-hydroxy-3-octadecanoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]henicosan-2-olate CAS Name: 1-hydroxy-4-oxo-3-(1-oxooctadecyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-2-heneicosanolate IUPAC Name: 1-hydroxy-3-octadecanoyl-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]henicosan-2-olate Traditional Name: 1-hydroxy-4-keto-3-stearoyl-3-(3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl)heneicosan-2-olate Formula: C45H85O9- MolecularWeight: 770.151

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)C(C1C(C(C(C(O1)CO)O)O)O)(C(CO)[O-])C(=O)CCCCCCCCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)C(C1C(C(C(C(O1)CO)O)O)O)(C(CO)[O-])C(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C45H85O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(48)45(40(50)36-47,44-43(53)42(52)41(51)37(35-46)54-44)39(49)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40-44,46-47,51-53H,3-36H2,1-2H3/q-1