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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP032857

(+)-Simalikalactone

Formula: C25H34O9  |  Mol. Weight: 478.50 g/mol

IUPAC: [(1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-12,15,16-trihydroxy-9,13,17-trimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-en-3-yl] (2R)-2-methylbutanoate

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Overview

Molecular Formula C25H34O9
Molecular Weight 478.50 g/mol
Canonical SMILES CCC(C)C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy