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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP012073

[(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate

Formula: C40H44O23  |  Mol. Weight: 892.80 g/mol

IUPAC: [(2S,3R,4S,5R,6R)-4-acetyloxy-6-(acetyloxymethyl)-2-[[(4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-5-[2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-3-yl] 2,3-dihydroxybenzoate

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Overview

Molecular Formula C40H44O23
Molecular Weight 892.80 g/mol
Canonical SMILES CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C)OC(=O)C5=C(C(=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy