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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004516

methyl (1S,4aS,5R,7aS)-5-hydroxy-7-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

Formula: C26H30O13  |  Mol. Weight: 550.50 g/mol

IUPAC: methyl (1S,4aS,5R,7aS)-5-hydroxy-7-[[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

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Overview

Molecular Formula C26H30O13
Molecular Weight 550.50 g/mol
Canonical SMILES COC(=O)C1=COC(C2C1C(C=C2COC(=O)C=CC3=CC=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy