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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP002099

[(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Formula: C37H48O21  |  Mol. Weight: 828.80 g/mol

IUPAC: [(2R,3R,4S,5R,6R)-2-(acetyloxymethyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

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Overview

Molecular Formula C37H48O21
Molecular Weight 828.80 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)O)OCCC4=CC(=C(C=C4)O)O)COC(=O)C)OC(=O)C=CC5=CC(=C(C=C5)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy