methyl (4S,5E,6S)-4-[2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-oxidanylidene-ethyl]-5-ethylidene-6-[(2S,3R,4S,5R,6R)-4-[2-[(2S,3E,4S)-3-ethylidene-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-methoxycarbonyl-4H-pyran-4-yl]ethanoyloxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Systemtic Name: methyl (4S,5E,6S)-4-[2-[2-[3,4-bis(oxidanyl)phenyl]ethoxy]-2-oxidanylidene-ethyl]-5-ethylidene-6-[(2S,3R,4S,5R,6R)-4-[2-[(2S,3E,4S)-3-ethylidene-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-methoxycarbonyl-4H-pyran-4-yl]ethanoyloxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate Openeye Name: methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxo-ethyl]-5-ethylidene-6-[(2S,3R,4S,5R,6R)-4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4H-pyran-3-carboxylate CAS Name: (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[[(2S,3R,4S,5R,6R)-4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-4-yl]-1-oxoethoxy]-3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4H-pyran-3-carboxylic acid methyl ester IUPAC Name: methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5R,6R)-4-[2-[(2S,3E,4S)-3-ethylidene-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate Traditional Name: (4S,5E,6S)-6-[(2S,3R,4S,5R,6R)-4-[2-[(2S,3E,4S)-5-carbomethoxy-3-ethylidene-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4H-pyran-4-yl]acetyl]oxy-3,5-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-keto-ethyl]-5-ethylidene-4H-pyran-3-carboxylic acid methyl ester Formula: C42H54O23 MolecularWeight: 926.86436

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Descriptors Computed from Structure

Canonical SMILES:

CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)OC(=O)CC3C(=COC(C3=CC)OC4C(C(C(C(O4)CO)O)O)O)C(=O)OC)O)C(=O)OC)CC(=O)OCCC5=CC(=C(C=C5)O)O

Isomeric SMILES

C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C[C@@H]\3C(=CO[C@H](/C3=C/C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=O)OC)O)C(=O)OC)CC(=O)OCCC5=CC(=C(C=C5)O)O

InChI

InChI=1S/C42H54O23/c1-5-19-21(12-29(47)58-10-9-18-7-8-25(45)26(46)11-18)23(37(54)56-3)16-60-40(19)65-42-35(53)36(32(50)28(15-44)62-42)63-30(48)13-22-20(6-2)39(59-17-24(22)38(55)57-4)64-41-34(52)33(51)31(49)27(14-43)61-41/h5-8,11,16-17,21-22,27-28,31-36,39-46,49-53H,9-10,12-15H2,1-4H3/b19-5+,20-6+/t21-,22-,27+,28+,31+,32+,33-,34+,35+,36-,39-,40-,41-,42-/m0/s1