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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP008506

4-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxo-3-[(3S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid

Formula: C42H34O28  |  Mol. Weight: 986.70 g/mol

IUPAC: 4-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-4-oxo-3-[(3S)-5,6,7-trihydroxy-3-methoxycarbonyl-1-oxo-3,4-dihydroisochromen-4-yl]butanoic acid

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Overview

Molecular Formula C42H34O28
Molecular Weight 986.70 g/mol
Canonical SMILES COC(=O)C1C(C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(CC(=O)O)C(=O)OC3C4COC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)OC3C(C(O4)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy