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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038550

[(1S,6S,7R)-4-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-bis(ethoxycarbonyloxy)-7-hydroxy-1-methyl-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

Formula: C36H48O18  |  Mol. Weight: 768.80 g/mol

IUPAC: [(1S,6S,7R)-4-[[4,5-dihydroxy-6-(hydroxymethyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxymethyl]-6,7-bis(ethoxycarbonyloxy)-7-hydroxy-1-methyl-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-1-yl] 3-methylbutanoate

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Overview

Molecular Formula C36H48O18
Molecular Weight 768.80 g/mol
Canonical SMILES CCOC(=O)OC1CC2C(C1(O)OC(=O)OCC)C(OC=C2COC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)(C)OC(=O)CC(C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy