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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP006115

3-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-7-[(2S,3R,4S,5S,6R)-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Formula: C69H70O38  |  Mol. Weight: 1507.30 g/mol

IUPAC: 3-[[(2R,3S,4S,5R,6S)-6-[2-[3-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxyphenyl]-7-[(2S,3R,4S,5S,6R)-6-[[(E)-3-[4-[(2S,3R,4S,5S,6R)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-hydroxyphenyl]prop-2-enoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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Overview

Molecular Formula C69H70O38
Molecular Weight 1507.30 g/mol
Canonical SMILES C1=CC(=C(C=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C=CC(=O)OCC4C(C(C(C(O4)OC5=CC(=O)C6=CC(=C(OC6=C5)C7=CC(=C(C=C7)O)OC8C(C(C(C(O8)COC(=O)C=CC9=CC(=C(C=C9)O)O)O)O)O)OC1C(C(C(C(O1)COC(=O)CC(=O)O)O)O)O)O)O)O)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy