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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP001995

(3S,4S)-4-[3-carboxy-1-oxo-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

Formula: C27H26O20  |  Mol. Weight: 670.50 g/mol

IUPAC: (3S,4S)-4-[3-carboxy-1-oxo-1-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methoxy]propan-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

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Overview

Molecular Formula C27H26O20
Molecular Weight 670.50 g/mol
Canonical SMILES C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(C(C(O2)COC(=O)C(CC(=O)O)C3C(OC(=O)C4=CC(=C(C(=C34)O)O)O)C(=O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy