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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP001664

3-[[(2S,3R,4S,5R,6R)-6-[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)prop-1-enoxy]methyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

Formula: C90H97O48+  |  Mol. Weight: 1946.70 g/mol

IUPAC: 3-[[(2S,3R,4S,5R,6R)-6-[5,7-dihydroxy-2-[4-hydroxy-3-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[1-hydroxy-3-(4-oxocyclohexa-2,5-dien-1-ylidene)prop-1-enoxy]methyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxy-5-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[[(Z)-3-[4-[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-enoyl]oxymethyl]oxan-2-yl]oxyphenyl]chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

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Overview

Molecular Formula C90H97O48+
Molecular Weight 1946.70 g/mol
Canonical SMILES C1=CC(=O)C=CC1=CC=C(O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)C=CC(=O)OCC4C(C(C(C(O4)OC5=CC(=CC(=C5O)OC6C(C(C(C(O6)COC(=O)C=CC7=CC=C(C=C7)OC8C(C(C(C(O8)COC(=O)C=CC9=CC=C(C=C9)OC1C(C(C(C(O1)CO)O)O)O)O)O)O)O)O)O)C1=[O+]C2=CC(=CC(=C2C=C1OC1C(C(C(C(O1)COC(=O)CC(=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