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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP014188

[(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4S,5R,6R)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

Formula: C59H66O29  |  Mol. Weight: 1239.10 g/mol

IUPAC: [(2S,3S,4R,5R)-4-hydroxy-2-[(2R,3R,4S,5R,6R)-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

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Overview

Molecular Formula C59H66O29
Molecular Weight 1239.10 g/mol
Canonical SMILES COC1=C(C=CC(=C1)C=CC(=O)OC2C(OC(C(C2OC3C(C(C(C(O3)COC(=O)C=CC4=CC=C(C=C4)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC6(C(C(C(O6)CO)O)OC(=O)C7=CC=CC=C7)COC(=O)C=CC8=CC=C(C=C8)O)CO)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy