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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP039020

(2S,3S,4R,5R,6R)-6-[[(3S,4S,4aS,6aR,6bR,8aS,9R,12aS,14aR,14bS)-4-(hydroxymethyl)-9-[[(2S)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Formula: C54H82O23  |  Mol. Weight: 1099.20 g/mol

IUPAC: (2S,3S,4R,5R,6R)-6-[[(3S,4S,4aS,6aR,6bR,8aS,9R,12aS,14aR,14bS)-4-(hydroxymethyl)-9-[[(2S)-5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl]oxy]-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2R,3S,4S,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

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Overview

Molecular Formula C54H82O23
Molecular Weight 1099.20 g/mol
Canonical SMILES CC1=C(C(=O)CC(O1)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)(C)C)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy