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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP037924

[(1R,7R,8S,29S,31R,49R,50S,51R,67R,69S,70R,79R)-1,13,14,15,18,22,23,24,37,38,39,42,43,44,56,57,58,75,76,80,80-henicosahydroxy-2,5,10,27,34,47,53,64,72-nonaoxo-69-(3,4,5-trihydroxybenzoyl)oxy-6,9,20,28,30,33,48,52,60,65,68,71,81-tridecaoxapentadecacyclo[75.3.1.04,79.07,67.08,70.011,16.017,63.019,61.021,26.029,51.031,49.035,40.041,46.054,59.073,78]henoctaconta-3,11,13,15,17,19(61),21,23,25,35,37,39,41,43,45,54,56,58,62,73,75,77-docosaen-50-yl] 3,4,5-trihydroxybenzoate

Formula: C82H54O53  |  Mol. Weight: 1887.30 g/mol

IUPAC: [(1R,7R,8S,29S,31R,49R,50S,51R,67R,69S,70R,79R)-1,13,14,15,18,22,23,24,37,38,39,42,43,44,56,57,58,75,76,80,80-henicosahydroxy-2,5,10,27,34,47,53,64,72-nonaoxo-69-(3,4,5-trihydroxybenzoyl)oxy-6,9,20,28,30,33,48,52,60,65,68,71,81-tridecaoxapentadecacyclo[75.3.1.04,79.07,67.08,70.011,16.017,63.019,61.021,26.029,51.031,49.035,40.041,46.054,59.073,78]henoctaconta-3,11,13,15,17,19(61),21,23,25,35,37,39,41,43,45,54,56,58,62,73,75,77-docosaen-50-yl] 3,4,5-trihydroxybenzoate

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Overview

Molecular Formula C82H54O53
Molecular Weight 1887.30 g/mol
Canonical SMILES C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C=C6C(=C5O)C7=C(C(=C(C=C7C(=O)OC8C9C(COC6=O)OC(C8OC(=O)C2=CC(=C(C4=C2C2C(=CC(=O)C(C2(O)O)(O4)O)C(=O)O9)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy