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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP039048

(1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-1-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]peroxycyclohexane-1-carboxylic acid

Formula: C35H32O17  |  Mol. Weight: 724.60 g/mol

IUPAC: (1S,3S,4R,5S)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]peroxy-1-hydroxy-4-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]peroxycyclohexane-1-carboxylic acid

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Overview

Molecular Formula C35H32O17
Molecular Weight 724.60 g/mol
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)OOC2C(CC(CC2OOC(=O)C=CC3=CC(=C(C=C3)O)O)(C(=O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy