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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP020043

[(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate

Formula: C61H46O40  |  Mol. Weight: 1419.00 g/mol

IUPAC: [(10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[[(11R,12S,13R,14R,16S)-4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoate

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Overview

Molecular Formula C61H46O40
Molecular Weight 1419.00 g/mol
Canonical SMILES C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C(=C5C(=C4)C(=O)OC6C(C(C(OC6OC(=O)C7=CC(=C(C(=C7)O5)O)O)CO)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)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