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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP010542

[(1R,2S,8R,9S,27R,29S,30R,39R)-1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate

Formula: C44H32O27  |  Mol. Weight: 992.70 g/mol

IUPAC: [(1R,2S,8R,9S,27R,29S,30R,39R)-1,2,14,15,16,19,20,21,35,36-decahydroxy-3,6,11,24,32-pentaoxo-2-(2-oxopropyl)-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate

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Overview

Molecular Formula C44H32O27
Molecular Weight 992.70 g/mol
Canonical SMILES CC(=O)CC1(C(=O)C=C2C3C1(OC4=C3C(=CC(=C4O)O)C(=O)OC5C6C(C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC2=O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy