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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004569

[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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: C50H80O21  |  Mol. Weight: 1017.20 g/mol

IUPAC: [(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-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 C50H80O21
Molecular Weight 1017.20 g/mol
Canonical SMILES CC(CC(=O)OC1COC(C(C1O)O)OC2C(C(C(OC2OC3CC4(C(=CCC5C4(CCC6C5(CC(C(C6(C)CO)O)O)C)C)C7C3(CCC(C7)(C)C)C(=O)OC8C(C(C(O8)CO)O)O)C)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy