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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP002045

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

Formula: C60H66O29  |  Mol. Weight: 1251.10 g/mol

IUPAC: [(2R,3S,4S,5S)-2-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-5-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]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 C60H66O29
Molecular Weight 1251.10 g/mol
Canonical SMILES CC(=O)OCC1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)OC(=O)C3=CC=CC=C3)COC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)OC(=O)C=CC8=CC=C(C=C8)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy