[(1S,2S,3S,4E)-4-(cyanomethylidene)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-3-(phenylcarbonyloxy)cyclohexyl] benzoate

Systemtic Name: [(1S,2S,3S,4E)-4-(cyanomethylidene)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-oxidanyl-3-(phenylcarbonyloxy)cyclohexyl] benzoate Openeye Name: [(1S,2S,3S,4E)-3-benzoyloxy-4-(cyanomethylene)-2-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-cyclohexyl] benzoate CAS Name: benzoic acid [(1S,2S,3S,4E)-3-benzoyloxy-4-(cyanomethylidene)-2-hydroxy-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]cyclohexyl] ester IUPAC Name: [(1S,2S,3S,4E)-3-benzoyloxy-4-(cyanomethylidene)-2-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] benzoate Traditional Name: benzoic acid [(1S,2S,3S,4E)-3-benzoyloxy-4-(cyanomethylene)-2-hydroxy-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-cyclohexyl] ester Formula: C28H29NO11 MolecularWeight: 555.52996

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Descriptors Computed from Structure

Canonical SMILES:

C1C(C(C(C(=CC#N)C1OC2C(C(C(C(O2)CO)O)O)O)OC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4

Isomeric SMILES

C1[C@@H]([C@@H]([C@H](/C(=C/C#N)/C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC(=O)C3=CC=CC=C3)O)OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C28H29NO11/c29-12-11-17-18(38-28-24(34)23(33)21(31)20(14-30)39-28)13-19(37-26(35)15-7-3-1-4-8-15)22(32)25(17)40-27(36)16-9-5-2-6-10-16/h1-11,18-25,28,30-34H,13-14H2/b17-11+/t18?,19-,20+,21+,22-,23-,24+,25-,28+/m0/s1