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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP005065

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

Formula: C56H88O26  |  Mol. Weight: 1177.30 g/mol

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

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Overview

Molecular Formula C56H88O26
Molecular Weight 1177.30 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC4C(C(C(OC4OC(=O)C56CCC(CC5C7=CCC8C(C7(CC6)C)(CCC9C8(CC(C(C9(C)C(=O)O)O)OC(=O)C)C)C)(C)C)CO)O)O)O)O)O)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy