(2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-[(2S,3R,4R,5S,6R)-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydroindol-1-ium-2-carboxylate

Systemtic Name: (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-[(2S,3R,4R,5S,6R)-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-2,3-dihydroindol-1-ium-2-carboxylate Openeye Name: (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate CAS Name: (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-2-oxanyl]oxy]-2,3-dihydroindol-1-ium-2-carboxylate IUPAC Name: (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindol-1-ium-2-carboxylate Traditional Name: (2S)-1-[(2E)-2-[(2S)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-5-hydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)acryloyl]oxymethyl]tetrahydropyran-2-yl]oxy-indolin-1-ium-2-carboxylate Formula: C33H32N2O15 MolecularWeight: 696.61158

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Descriptors Computed from Structure

Canonical SMILES:

C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)OC4C(C(C(C(O4)COC(=O)C=CC5=CC=C(C=C5)O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O

Isomeric SMILES

C\1[C@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)COC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O)O)C(=O)[O-])C(=O)O)C(=O)O

InChI

InChI=1S/C33H32N2O15/c36-18-4-1-15(2-5-18)3-6-26(38)48-14-25-27(39)28(40)29(41)33(50-25)49-24-13-21-17(12-23(24)37)11-22(32(46)47)35(21)8-7-16-9-19(30(42)43)34-20(10-16)31(44)45/h1-9,12-13,20,22,25,27-29,33,39-41H,10-11,14H2,(H5,36,37,38,42,43,44,45,46,47)/t20-,22-,25+,27+,28+,29+,33+/m0/s1