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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP025501

[(3S,5R,6S,8S,9R,10R,12R,13R,14R,17S)-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate

Formula: C52H78O18  |  Mol. Weight: 991.20 g/mol

IUPAC: [(3S,5R,6S,8S,9R,10R,12R,13R,14R,17S)-5,6,8,14,17-pentahydroxy-17-[(1S)-1-hydroxyethyl]-3-[(2R,4S,5S,6R)-4-hydroxy-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,6,7,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (2E,4E)-5-phenylpenta-2,4-dienoate

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Overview

Molecular Formula C52H78O18
Molecular Weight 991.20 g/mol
Canonical SMILES CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3C(OC(CC3O)OC4CCC5(C6CC(C7(C(CCC7(C6(CC(C5(C4)O)O)O)O)(C(C)O)O)C)OC(=O)C=CC=CC8=CC=CC=C8)C)C)C)OC)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy