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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038489

[4,5,6,13,21,22,26,27,28,35,43,44-Dodecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-12-yl] 3,4,5-trihydroxybenzoate

Formula: C54H44O36  |  Mol. Weight: 1268.90 g/mol

IUPAC: [4,5,6,13,21,22,26,27,28,35,43,44-dodecahydroxy-14,36-bis(hydroxymethyl)-9,18,31,40-tetraoxo-34-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17,24,32,37,39-octaoxaheptacyclo[39.3.1.119,23.03,8.011,16.025,30.033,38]hexatetraconta-1(45),3,5,7,19,21,23(46),25,27,29,41,43-dodecaen-12-yl] 3,4,5-trihydroxybenzoate

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Overview

Molecular Formula C54H44O36
Molecular Weight 1268.90 g/mol
Canonical SMILES C1=C2C=C(C(=C1O)O)OC3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4OC(=O)C5=CC(=C(C(=C5)OC6=C(C(=C(C=C6C(=O)OC7C(C(C(OC7OC2=O)CO)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)CO)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy