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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP010881

methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3-ethyl-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

Formula: C37H50O18  |  Mol. Weight: 782.80 g/mol

IUPAC: methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17S)-3-[(E)-4-acetyloxy-3-ethyl-4-methylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,10-dioxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-11-ene-17-carboxylate

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Overview

Molecular Formula C37H50O18
Molecular Weight 782.80 g/mol
Canonical SMILES CCC(=CC(=O)OC1C2C34COC2(C(C(C3C5(C=C(C(=O)C(C5CC4OC1=O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)O)C(=O)OC)C(C)(C)OC(=O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy