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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP038528

(2R,3R,4R,5S,6S)-6-[[(3S,6aR,6bS,8aR,11R,14bR)-11-(hydroxymethyl)-4,4,6a,6b,11,14b-hexamethyl-8a-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[(3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Formula: C47H74O19  |  Mol. Weight: 943.10 g/mol

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

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Overview

Molecular Formula C47H74O19
Molecular Weight 943.10 g/mol
Canonical SMILES CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)OC5C(C(C(CO5)O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)CO)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy