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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP006421

[(2R,3S,4R,5R,6R)-6-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-2-methylbut-2-enoate

Formula: C58H94O24  |  Mol. Weight: 1175.40 g/mol

IUPAC: [(2R,3S,4R,5R,6R)-6-[[(3S,4aS,5S,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-2-methylbut-2-enoate

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Overview

Molecular Formula C58H94O24
Molecular Weight 1175.40 g/mol
Canonical SMILES CC=C(C)C(=O)OC1C(OC(C(C1O)O)OC2CC3(C(CC2(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)COC9C(C(C(CO9)O)O)O)O)O)O)O)O)O)C)CO)CO

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy