3-[[(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxidanyl-chromenylium-5-yl]oxy-3,5-bis(oxidanyl)-4-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-oxan-2-yl]methoxy]-3-oxidanylidene-propanoic acid

Systemtic Name: 3-[[(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoyl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-(4-hydroxyphenyl)-7-oxidanyl-chromenylium-5-yl]oxy-3,5-bis(oxidanyl)-4-(3-oxidanyl-3-oxidanylidene-propanoyl)oxy-oxan-2-yl]methoxy]-3-oxidanylidene-propanoic acid Openeye Name: 3-[[(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,5-dihydroxy-4-(3-hydroxy-3-oxo-propanoyl)oxy-tetrahydropyran-2-yl]methoxy]-3-oxo-propanoic acid CAS Name: 3-[[(2R,3R,4S,5R,6S)-6-[[3-[[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-5-yl]oxy]-3,5-dihydroxy-4-(3-hydroxy-1,3-dioxopropoxy)-2-oxanyl]methoxy]-3-oxopropanoic acid IUPAC Name: 3-[[(2R,3R,4S,5R,6S)-6-[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)chromenylium-5-yl]oxy-3,5-dihydroxy-4-(3-hydroxy-3-oxopropanoyl)oxyoxan-2-yl]methoxy]-3-oxopropanoic acid Traditional Name: 3-[[(2R,3R,4S,5R,6S)-6-[[3-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)acryloyl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-7-hydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium-5-yl]oxy]-3,5-dihydroxy-4-(3-hydroxy-3-keto-propanoyl)oxy-tetrahydropyran-2-yl]methoxy]-3-keto-propionic acid Formula: C42H41O24+ MolecularWeight: 929.76054

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)OC5C(C(C(C(O5)COC(=O)C=CC6=CC(=C(C=C6)O)O)O)O)O)O

Isomeric SMILES

C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)OC(=O)CC(=O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O

InChI

InChI=1S/C42H40O24/c43-19-5-3-18(4-6-19)39-26(63-41-37(57)36(56)34(54)27(64-41)15-59-31(51)8-2-17-1-7-22(45)23(46)9-17)12-21-24(61-39)10-20(44)11-25(21)62-42-38(58)40(66-33(53)14-30(49)50)35(55)28(65-42)16-60-32(52)13-29(47)48/h1-12,27-28,34-38,40-42,54-58H,13-16H2,(H5-,43,44,45,46,47,48,49,50,51)/p+1/t27-,28-,34-,35-,36+,37-,38-,40+,41-,42-/m1/s1