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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP005779

[(1R,3S,5R,6R,7S,8R,10S,12S,13R,14R,15R,27S,29R,31R,32R,33S)-6,14,32,33-tetrahydroxy-5-(hydroxymethyl)-12,31-dimethyl-13-[(2S)-2-methylbutanoyl]oxy-17-oxo-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.03,8.010,15]tritriacontan-7-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate

Formula: C73H128O31  |  Mol. Weight: 1501.80 g/mol

IUPAC: [(1R,3S,5R,6R,7S,8R,10S,12S,13R,14R,15R,27S,29R,31R,32R,33S)-6,14,32,33-tetrahydroxy-5-(hydroxymethyl)-12,31-dimethyl-13-[(2S)-2-methylbutanoyl]oxy-17-oxo-27-pentyl-2,4,9,11,16,28,30-heptaoxatetracyclo[27.4.0.03,8.010,15]tritriacontan-7-yl] (11S)-11-[(2R,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxyhexadecanoate

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Overview

Molecular Formula C73H128O31
Molecular Weight 1501.80 g/mol
Canonical SMILES CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)OC(=O)CCCCCCCCCC(CCCCC)OC5C(C(C(C(O5)C)O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)OC(=O)C(C)CC)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy