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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP009229

(3S,4S,5R)-4-[(3R)-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one

Formula: C35H52O13  |  Mol. Weight: 680.80 g/mol

IUPAC: (3S,4S,5R)-4-[(3R)-3-[(2S,3R,5R,9R,10R,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-6-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-oxobutyl]-3,5-dimethyloxolan-2-one

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Overview

Molecular Formula C35H52O13
Molecular Weight 680.80 g/mol
Canonical SMILES CC1C(C(OC1=O)C)CC(=O)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy