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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP039142

[(2R,4R,5R,6R,9S,12R,13S,16S,18R)-16-[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

Formula: C60H96O29S  |  Mol. Weight: 1313.50 g/mol

IUPAC: [(2R,4R,5R,6R,9S,12R,13S,16S,18R)-16-[(2R,3S,4S,5S)-3-[(2R,3S,4R,5R,6S)-5-[(2R,3S,4R,5S)-4-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxan-2-yl]oxy-2,6,13,17,17-pentamethyl-6-(4-methylpentyl)-8-oxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-4-yl] acetate

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Overview

Molecular Formula C60H96O29S
Molecular Weight 1313.50 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC67C(C(CC6(C5=CCC4C3(C)C)C)OC(=O)C)C(OC7=O)(C)CCCC(C)C)C)OS(=O)(=O)O)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)OC)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy