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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP027060

(1S,3R,4R,5R)-3-[(1R,5R,6R,7S)-7-(3,4-dihydroxyphenyl)-1-(hydroxymethyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid

Formula: C31H30O15  |  Mol. Weight: 642.60 g/mol

IUPAC: (1S,3R,4R,5R)-3-[(1R,5R,6R,7S)-7-(3,4-dihydroxyphenyl)-1-(hydroxymethyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonyl]oxy-4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxycyclohexane-1-carboxylic acid

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Overview

Molecular Formula C31H30O15
Molecular Weight 642.60 g/mol
Canonical SMILES C1C(C(C(CC1(C(=O)O)O)OC(=O)C2C(C3(C=CC(=O)C2O3)CO)C4=CC(=C(C=C4)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy