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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP016999

Smilaside D

Formula: C43H46O20  |  Mol. Weight: 882.80 g/mol

IUPAC: [(2S,3S,4R,5R)-4-acetyloxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-5-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

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Overview

Molecular Formula C43H46O20
Molecular Weight 882.80 g/mol
Canonical SMILES CC(=O)OC1C(OC(C1OC(=O)C=CC2=CC(=C(C=C2)O)OC)(COC(=O)C=CC3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O)COC(=O)C=CC5=CC(=C(C=C5)O)OC

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy