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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP026963

[(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-10-acetyloxy-2-(furan-3-yl)-4a,9-dihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

Formula: C36H44O16  |  Mol. Weight: 732.70 g/mol

IUPAC: [(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-10-acetyloxy-2-(furan-3-yl)-4a,9-dihydroxy-10b-methyl-4-oxo-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-7-yl] (E)-3-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

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Overview

Molecular Formula C36H44O16
Molecular Weight 732.70 g/mol
Canonical SMILES CC(=O)OC1C(CC(C2C1C3(CC(OC(=O)C3(CC2)O)C4=COC=C4)C)OC(=O)C=CC5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)OC)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy