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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP020040

(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Formula: C42H72O16  |  Mol. Weight: 833.00 g/mol

IUPAC: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(E,2S)-6-hydroperoxy-6-methyl-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,3,12-trihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-4-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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Overview

Molecular Formula C42H72O16
Molecular Weight 833.00 g/mol
Canonical SMILES CC1(C2CCC3(C(C2(CC(C1O)O)C)CC(C4C3(CCC4C(C)(CC=CC(C)(C)OO)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)O)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy