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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004176

(2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,5S,6R,9R,11S,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

Formula: C48H72O19  |  Mol. Weight: 953.10 g/mol

IUPAC: (2S,3S,4S,5R,6R)-5-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1R,2R,5S,6R,9R,11S,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

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Overview

Molecular Formula C48H72O19
Molecular Weight 953.10 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC9(CC8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy