BIMP Logo
SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP012063

(3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid

Formula: C31H42O19  |  Mol. Weight: 718.70 g/mol

IUPAC: (3S)-3-[(1S,3R,4R,5R)-3-acetyloxy-1,4,5-trihydroxycyclohexanecarbonyl]oxy-5-[(E)-3-[3-hydroxy-5-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoxy]-3-methyl-5-oxopentanoic acid

3D View Find Similar

Overview

Molecular Formula C31H42O19
Molecular Weight 718.70 g/mol
Canonical SMILES CC(=O)OC1CC(CC(C1O)O)(C(=O)OC(C)(CC(=O)O)CC(=O)OCC=CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy