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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP009690

4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid

Formula: C27H24O19  |  Mol. Weight: 652.50 g/mol

IUPAC: 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl]oxy-3-(3-formyl-5,6,7-trihydroxy-1-oxoisochromen-4-yl)-4-oxobutanoic acid

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Overview

Molecular Formula C27H24O19
Molecular Weight 652.50 g/mol
Canonical SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C(CC(=O)O)C3=C(OC(=O)C4=CC(=C(C(=C43)O)O)O)C=O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy