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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP017078

Atroviolaceoside

Formula: C39H64O16  |  Mol. Weight: 788.90 g/mol

IUPAC: (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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Overview

Molecular Formula C39H64O16
Molecular Weight 788.90 g/mol
Canonical SMILES CC1C2C(CC3C2(CCC4C3CC(C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)O)C)OC18CCC(CO8)CO

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy