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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004999

methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[(2Z)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Formula: C59H76O35  |  Mol. Weight: 1345.20 g/mol

IUPAC: methyl (4S,5Z,6S)-5-(2-hydroxyethylidene)-4-[2-[(2E)-2-[(2S,4S)-4-[2-[(2Z)-2-[(2S,4S)-4-[2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-ylidene]ethoxy]-2-oxoethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

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Overview

Molecular Formula C59H76O35
Molecular Weight 1345.20 g/mol
Canonical SMILES COC(=O)C1=COC(C(=CCO)C1CC(=O)OCC=C2C(C(=COC2OC3C(C(C(C(O3)CO)O)O)O)C(=O)OC)CC(=O)OCC=C4C(C(=COC4OC5C(C(C(C(O5)CO)O)O)O)C(=O)OC)CC(=O)OCCC6=CC=C(C=C6)O)OC7C(C(C(C(O7)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy