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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP036906

[(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-trihydroxybenzoate

Formula: C68H48O44  |  Mol. Weight: 1569.10 g/mol

IUPAC: [(11S,12R,13S,14R,37R,38S,39S,56R)-11,37-diformyl-4,5,6,14,20,21,22,25,26,30,31,32,44,45,46,49,50,56-octadecahydroxy-9,17,35,41,53,59-hexaoxo-38-(3,4,5-trihydroxybenzoyl)oxy-2,10,16,28,36,40,54,60-octaoxanonacyclo[37.11.6.413,27.03,8.018,23.029,34.042,47.048,52.024,58]hexaconta-1(50),3,5,7,18,20,22,24,26,29,31,33,42,44,46,48,51,57-octadecaen-12-yl] 3,4,5-trihydroxybenzoate

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Overview

Molecular Formula C68H48O44
Molecular Weight 1569.10 g/mol
Canonical SMILES C1C(C2C(C(OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OCC(C(C(C(OC(=O)C6=CC(=C(C(=C6OC7=C(C(=C(C(=C7)C(=O)O2)C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O)O)O)C=O)OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C1=CC(=C(C(=C15)O)O)O)O)O)O)O)O)O)C=O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy