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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP020244

beta-D-Glucopyranosiduronic acid, (3beta,4beta,16alpha,21beta,22alpha)-16,21,22,23,28-pentahydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1,2)-O-(beta-D-glucopyranosyl-(1-4))-

Formula: C48H78O22  |  Mol. Weight: 1007.10 g/mol

IUPAC: (2S,4S,6R)-6-[[(4S,4aR,6bS,8R,9R,14aR)-8,9,10-trihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[(3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

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Overview

Molecular Formula C48H78O22
Molecular Weight 1007.10 g/mol
Canonical SMILES CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1O)O)CO)O)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(C(O7)CO)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy