[(2S,3R,4R,5R)-2-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxy-oxan-2-yl]oxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4-oxidanyl-oxolan-3-yl] benzoate

Systemtic Name: [(2S,3R,4R,5R)-2-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-[(E)-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxy-oxan-2-yl]oxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-4-oxidanyl-oxolan-3-yl] benzoate Openeye Name: [(2S,3R,4R,5R)-2-[(2R,3R,4R,5R,6R)-6-(acetoxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetoxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydrofuran-3-yl] benzoate CAS Name: benzoic acid [(2S,3R,4R,5R)-2-[[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-4-[[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxy-2-oxanyl]oxy]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-3-oxolanyl] ester IUPAC Name: [(2S,3R,4R,5R)-2-[(2R,3R,4R,5R,6R)-6-(acetyloxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3R,4R,5R)-2-[(2R,3R,4R,5R,6R)-6-(acetoxymethyl)-4-[(2S,3R,4S,5S,6R)-6-(acetoxymethyl)-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)acryloyl]oxymethyl]-5-methylol-tetrahydrofuran-3-yl] ester Formula: C54H64O29 MolecularWeight: 1177.06856

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)C=CC6=CC=C(C=C6)O)COC(=O)C)OC(=O)C=CC7=CC(=C(C=C7)O)OC)O)O)O

Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)COC(=O)C)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC)O)O)O

InChI

InChI=1S/C54H64O29/c1-25(57)72-22-35-40(64)43(67)45(69)52(76-35)79-47-46(78-38(62)18-13-28-11-16-31(60)32(19-28)71-3)36(23-73-26(2)58)77-53(48(47)80-51-44(68)42(66)39(63)33(20-55)75-51)83-54(24-74-37(61)17-12-27-9-14-30(59)15-10-27)49(41(65)34(21-56)82-54)81-50(70)29-7-5-4-6-8-29/h4-19,33-36,39-49,51-53,55-56,59-60,63-69H,20-24H2,1-3H3/b17-12+,18-13+/t33-,34-,35-,36-,39-,40-,41-,42+,43+,44-,45-,46-,47-,48-,49-,51+,52+,53-,54+/m1/s1