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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004566

[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(3-hydroxybutanoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Formula: C51H82O21  |  Mol. Weight: 1031.20 g/mol

IUPAC: [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5-[(2R,3R,4S,5S,6R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(3-hydroxybutanoyloxy)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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Overview

Molecular Formula C51H82O21
Molecular Weight 1031.20 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)OC(=O)CC(C)O)O)O)C)(CCC8C5(CC(C(C8(C)CO)O)O)C)C)(C)C)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy