(3S,4S)-4-[(2S)-1-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-oxan-4-yl]oxy-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]-5,6,7-tris(oxidanyl)-1-oxidanylidene-3,4-dihydroisochromene-3-carboxylic acid

Systemtic Name: (3S,4S)-4-[(2S)-1-[(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-3,5-bis(oxidanyl)-6-[3,4,5-tris(oxidanyl)phenyl]carbonyloxy-oxan-4-yl]oxy-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]-5,6,7-tris(oxidanyl)-1-oxidanylidene-3,4-dihydroisochromene-3-carboxylic acid Openeye Name: (3S,4S)-4-[(1S)-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxy-tetrahydropyran-4-yl]oxycarbonyl-3-hydroxy-3-oxo-propyl]-5,6,7-trihydroxy-1-oxo-isochromane-3-carboxylic acid CAS Name: (3S,4S)-4-[(2S)-1-[[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[oxo-(3,4,5-trihydroxyphenyl)methoxy]-4-oxanyl]oxy]-4-hydroxy-1,4-dioxobutan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-carboxylic acid IUPAC Name: (3S,4S)-4-[(2S)-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl]oxy-4-hydroxy-1,4-dioxobutan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid Traditional Name: (3S,4S)-4-[(1S)-1-[(2S,3R,4S,5R,6R)-2-galloyloxy-3,5-dihydroxy-6-methylol-tetrahydropyran-4-yl]oxycarbonyl-3-hydroxy-3-keto-propyl]-5,6,7-trihydroxy-1-keto-isochroman-3-carboxylic acid Formula: C27H26O20 MolecularWeight: 670.48334

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Descriptors Computed from Structure

Canonical SMILES:

C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)OC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O

Isomeric SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)[C@@H](CC(=O)O)[C@@H]3[C@H](OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O

InChI

InChI=1S/C27H26O20/c28-5-12-18(36)22(20(38)27(44-12)47-24(41)6-1-9(29)16(34)10(30)2-6)46-26(43)8(4-13(32)33)15-14-7(3-11(31)17(35)19(14)37)25(42)45-21(15)23(39)40/h1-3,8,12,15,18,20-22,27-31,34-38H,4-5H2,(H,32,33)(H,39,40)/t8-,12+,15-,18+,20+,21-,22-,27-/m0/s1