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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP003344

[(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1R,2S,3'S,4R,4'S,5'S,6S,7S,8R,9R,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-3-oxo-4'-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

Formula: C55H82O26  |  Mol. Weight: 1159.20 g/mol

IUPAC: [(2S,3S,4R,5R,6S)-4,5-diacetyloxy-6-[(2S,3R,4S,5S)-2-[(1R,2S,3'S,4R,4'S,5'S,6S,7S,8R,9R,12S,13R,14R,16R)-3',16-dihydroxy-5',7,9,13-tetramethyl-3-oxo-4'-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate

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Overview

Molecular Formula C55H82O26
Molecular Weight 1159.20 g/mol
Canonical SMILES CC1COC2(C(C3C(O2)C(=O)C4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C)C(C1OC1C(C(C(C(O1)C)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy