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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP039389

[(2S,3R,4R,5S,6S)-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-[[(1S,3S,5R,6R,7S,8R,20S,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (2S,3R)-3-hydroxy-2-methylbutanoate

Formula: C61H102O29  |  Mol. Weight: 1299.40 g/mol

IUPAC: [(2S,3R,4R,5S,6S)-6-methyl-5-[(E)-2-methylbut-2-enoyl]oxy-2-[[(1S,3S,5R,6R,7S,8R,20S,22R,24R,25S,26S,27R,29S,31R,32R,33R)-6,25,26,32-tetrahydroxy-5,31-bis(hydroxymethyl)-24-methyl-7-[(2S)-2-methylbutanoyl]oxy-10-oxo-20-pentyl-2,4,9,21,23,28,30-heptaoxatetracyclo[27.3.1.03,8.022,27]tritriacontan-33-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (2S,3R)-3-hydroxy-2-methylbutanoate

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Overview

Molecular Formula C61H102O29
Molecular Weight 1299.40 g/mol
Canonical SMILES CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(OC(C3OC4C(C(C(C(O4)C)OC(=O)C(=CC)C)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C(C)C(C)O)OC6C(C(C(OC6O1)C)O)O)CO)O)CO)O)OC(=O)C(C)CC

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy