[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4-bis[[(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-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxymethyl]-4-oxidanyl-oxolan-3-yl] benzoate

Systemtic Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,4-bis[[(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-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoyl]oxymethyl]-4-oxidanyl-oxolan-3-yl] benzoate Openeye Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetoxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy]tetrahydropyran-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxy-phenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)tetrahydrofuran-3-yl] benzoate CAS Name: benzoic acid [(2S,3S,4R,5R)-2-[[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-2-oxanyl]oxy]-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)-1-oxoprop-2-enoxy]methyl]-5-(hydroxymethyl)-3-oxolanyl] ester IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-hydroxy-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-5-(hydroxymethyl)oxolan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetoxymethyl)-5-[(E)-3-(4-hydroxy-3-methoxy-phenyl)acryloyl]oxy-3,4-bis[[(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-hydroxy-3-methoxy-phenyl)acryloyl]oxymethyl]-5-methylol-tetrahydrofuran-3-yl] ester Formula: C53H64O29 MolecularWeight: 1165.05786

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C=CC4=CC(=C(C=C4)O)OC)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C=CC7=CC(=C(C=C7)O)OC

Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)/C=C/C7=CC(=C(C=C7)O)OC

InChI

InChI=1S/C53H64O29/c1-24(57)72-22-35-45(77-37(61)16-12-26-10-14-29(59)31(18-26)71-3)46(78-50-43(67)41(65)38(62)32(19-54)74-50)47(79-51-44(68)42(66)39(63)33(20-55)75-51)52(76-35)82-53(23-73-36(60)15-11-25-9-13-28(58)30(17-25)70-2)48(40(64)34(21-56)81-53)80-49(69)27-7-5-4-6-8-27/h4-18,32-35,38-48,50-52,54-56,58-59,62-68H,19-23H2,1-3H3/b15-11+,16-12+/t32-,33-,34-,35-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47-,48+,50+,51+,52-,53+/m1/s1