bis[[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[(E)-3-phenylprop-2-enoyl]oxy-oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate

Systemtic Name: bis[[4-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,5-bis(oxidanyl)-4-[(E)-3-phenylprop-2-enoyl]oxy-oxan-2-yl]oxy-2-(2-methylpropyl)butanedioate Openeye Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(E)-3-phenylprop-2-enoyl]oxy-tetrahydropyran-2-yl]oxy-2-isobutyl-butanedioate CAS Name: (2R)-2-[[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(E)-1-oxo-3-phenylprop-2-enoxy]-2-oxanyl]oxy]-2-(2-methylpropyl)butanedioic acid bis[[4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]methyl] ester IUPAC Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(E)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-(2-methylpropyl)butanedioate Traditional Name: (2R)-2-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-methylol-4-[(E)-3-phenylacryloyl]oxy-tetrahydropyran-2-yl]oxy-2-isobutyl-succinic acid bis[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxybenzyl] ester Formula: C49H62O23 MolecularWeight: 1019.00278

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)C=CC6=CC=CC=C6)O

Isomeric SMILES

CC(C)C[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)OC(=O)/C=C/C6=CC=CC=C6)O

InChI

InChI=1S/C49H62O23/c1-25(2)18-49(48(63)65-24-28-10-15-30(16-11-28)67-46-42(61)40(59)37(56)32(21-51)69-46,72-47-43(62)44(38(57)33(22-52)70-47)71-34(53)17-12-26-6-4-3-5-7-26)19-35(54)64-23-27-8-13-29(14-9-27)66-45-41(60)39(58)36(55)31(20-50)68-45/h3-17,25,31-33,36-47,50-52,55-62H,18-24H2,1-2H3/b17-12+/t31-,32-,33-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45-,46-,47+,49-/m1/s1