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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP026122

[(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,8,12-triacetyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate

Formula: C36H44O13  |  Mol. Weight: 684.70 g/mol

IUPAC: [(1S,2R,3R,4S,5S,7R,8R,9R,10R,11S,12S,14R,15R)-2,8,12-triacetyloxy-7-hydroxy-5,9,12-trimethyl-16-oxo-4-propanoyloxy-18-oxapentacyclo[7.7.2.01,10.03,7.011,14]octadecan-15-yl] benzoate

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Overview

Molecular Formula C36H44O13
Molecular Weight 684.70 g/mol
Canonical SMILES CCC(=O)OC1C(CC2(C1C(C34COC(C3C5C(CC5(C)OC(=O)C)C(C4=O)OC(=O)C6=CC=CC=C6)(C2OC(=O)C)C)OC(=O)C)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy