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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP023914

Avenacin A1

Formula: C55H83NO21  |  Mol. Weight: 1094.20 g/mol

IUPAC: [21-formyl-23-hydroxy-9-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,18,21-hexamethyl-2-oxahexacyclo[13.8.0.01,3.05,14.06,11.018,23]tricosan-20-yl] 4-(methylamino)benzoate

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Overview

Molecular Formula C55H83NO21
Molecular Weight 1094.20 g/mol
Canonical SMILES CC12CCC3(C4(CCC5C(C4CC6C3(C1(CC(C(C2)OC(=O)C7=CC=C(C=C7)NC)(C)C=O)O)O6)(CCC(C5(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy