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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP011713

butyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

Formula: C35H48O16  |  Mol. Weight: 724.70 g/mol

IUPAC: butyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

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Overview

Molecular Formula C35H48O16
Molecular Weight 724.70 g/mol
Canonical SMILES CCCCOC(=O)C12C3C(C(=O)OC4C3(CO1)C(C(C2O)O)C5(C=C(C(=O)C(C5C4)C)OC6C(C(C(C(O6)CO)O)O)O)C)OC(=O)C=C(C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy