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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP003219

(2R,3R,4S,5S,6R)-2-[(2S,6S)-6-[(2R,3R,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Formula: C57H96O29  |  Mol. Weight: 1245.40 g/mol

IUPAC: (2R,3R,4S,5S,6R)-2-[(2S,6S)-6-[(2R,3R,8S,9S,10R,13S,14S,17R)-3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-2-methylheptoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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Overview

Molecular Formula C57H96O29
Molecular Weight 1245.40 g/mol
Canonical SMILES CC(CCC(C(C)C1CCC2C1(CCC3C2CCC4=CC(C(CC34C)O)OC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)O)COC9C(C(C(C(O9)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy