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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP008453

[(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate

Formula: C56H86O25  |  Mol. Weight: 1159.30 g/mol

IUPAC: [(1S)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] benzoate

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Overview

Molecular Formula C56H86O25
Molecular Weight 1159.30 g/mol
Canonical SMILES CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4(C3CC(C5(C4(CCC5(C(C)OC(=O)C6=CC=CC=C6)O)O)C)OC(=O)C)O)C)OC)OC7C(C(C(C(O7)C)OC8C(C(C(C(O8)COC9C(C(C(C(O9)CO)O)O)O)O)O)O)OC)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy