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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP000414

5-Demethylsimmondsin 2a(2)-trans-ferulate

Formula: C25H31NO12  |  Mol. Weight: 537.50 g/mol

IUPAC: [(2R,3R,4S,5S,6R)-2-[(1R,2Z,3S,4S,5S)-2-(cyanomethylidene)-3,5-dihydroxy-4-methoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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Overview

Molecular Formula C25H31NO12
Molecular Weight 537.50 g/mol
Canonical SMILES COC1C(CC(C(=CC#N)C1O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy