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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP019068

[(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]methyl benzoate

Formula: C42H48O20  |  Mol. Weight: 872.80 g/mol

IUPAC: [(2R,3S,4R,5R,6R)-6-[(2S,3S,4R,5R)-3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-3-[(E)-3-[3-methoxy-4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]methyl benzoate

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Overview

Molecular Formula C42H48O20
Molecular Weight 872.80 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(OC(C(C3O)O)OC4(C(C(C(O4)CO)O)OC(=O)C5=CC=CC=C5)CO)COC(=O)C6=CC=CC=C6)OC)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy