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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP002043

[(2R,3S,4S,5S)-2-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-4-[(2R,3R,4S,5R,6S)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-[(Z)-3-[4-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

Formula: C59H72O32  |  Mol. Weight: 1293.20 g/mol

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

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Overview

Molecular Formula C59H72O32
Molecular Weight 1293.20 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC(=O)OC3C(OC(C(C3OC4C(C(C(C(O4)COC(=O)C)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)COC(=O)C)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy