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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP017998

methyl (4S,5E,6S)-4-[2-[2-[4-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate

Formula: C48H64O27  |  Mol. Weight: 1073.00 g/mol

IUPAC: methyl (4S,5E,6S)-4-[2-[2-[4-[(2S,3R,4S,5S,6R)-6-[[2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]ethoxy]-2-oxoethyl]-5-ethylidene-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 C48H64O27
Molecular Weight 1073.00 g/mol
Canonical SMILES CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC=C(C=C3)OC4C(C(C(C(O4)COC(=O)CC5C(C(OC=C5C(=O)OC)OC6C(C(C(C(O6)CO)O)O)O)C=C)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy