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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038834

[(1S,2R,3'S,4S,4'S,5S,7R,9R,12R,13S,31R,33R,34R,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate

Formula: C47H36O31  |  Mol. Weight: 1096.80 g/mol

IUPAC: [(1S,2R,3'S,4S,4'S,5S,7R,9R,12R,13S,31R,33R,34R,43S,44S)-1,2,3',4',18,19,20,23,24,25,39,40,44-tridecahydroxy-10,15,28,36-tetraoxospiro[3,6,11,14,29,32,35,45-octaoxaundecacyclo[39.3.1.02,7.05,9.07,44.09,43.012,31.013,34.016,21.022,27.037,42]pentatetraconta-16,18,20,22,24,26,37,39,41-nonaene-4,2'-oxolane]-33-yl] 3,4,5-trihydroxybenzoate

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Overview

Molecular Formula C47H36O31
Molecular Weight 1096.80 g/mol
Canonical SMILES C1C(C(C2(O1)C3C45CC6(O3)C7(C4C8=C(C(=C(C=C8C(=O)OC9C1C(C(COC(=O)C3=CC(=C(C(=C3C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)OC9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC5=O)O)O)OC7(C6(O2)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy