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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004693

(2S,8S,9R,10R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methyl-3-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

Formula: C42H66O16  |  Mol. Weight: 827.00 g/mol

IUPAC: (2S,8S,9R,10R,13R,14S,17S)-17-[(2R)-2-hydroxy-6-methyl-3-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,11-dione

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Overview

Molecular Formula C42H66O16
Molecular Weight 827.00 g/mol
Canonical SMILES CC1(C2=CCC3C4(CCC(C4(CC(=O)C3(C2CC(C1=O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)(C(=O)CCC(C)(C)OC6C(C(C(C(O6)CO)O)O)O)O)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy