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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP003462

(2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol

Formula: C53H86O20  |  Mol. Weight: 1043.20 g/mol

IUPAC: (2S,3R,4S,5R)-2-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(3S,5R,9R,10R,13S,14S,17S)-17-[(2S,3S,5R)-2-methoxy-5-(2-methylprop-1-enyl)oxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol

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Overview

Molecular Formula C53H86O20
Molecular Weight 1043.20 g/mol
Canonical SMILES CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(CCC6(C5=CCC4C3(C)C)C)C7CC(OC7OC)C=C(C)C)C)C)CO)O)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(CO9)O)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy