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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP033453

(1S,4aS,6S,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

Formula: C34H36O15  |  Mol. Weight: 684.60 g/mol

IUPAC: (1S,4aS,6S,7S,7aS)-1-[(2S,3R,4S,5S,6R)-6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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Overview

Molecular Formula C34H36O15
Molecular Weight 684.60 g/mol
Canonical SMILES CC1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)OC(=O)C=CC5=CC=C(C=C5)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy