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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP008397

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Formula: C54H92O21  |  Mol. Weight: 1077.30 g/mol

IUPAC: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

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Overview

Molecular Formula C54H92O21
Molecular Weight 1077.30 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)O)O)O)OC(C)(CCC=C(C)C)C4CCC5(C4C(CC6C5(CCC7C6(CCC(C7(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)C)O)C)CO)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy