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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP009431

(3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol

Formula: C40H66O17  |  Mol. Weight: 818.90 g/mol

IUPAC: (3S,8S,9R,10R,12R,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-3-[(2R,4R,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthrene-8,12,14,17-tetrol

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Overview

Molecular Formula C40H66O17
Molecular Weight 818.90 g/mol
Canonical SMILES CC1C(C(CC(O1)OC2C(OC(CC2OC)OC3CCC4(C5CC(C6(C(CCC6(C5(CC=C4C3)O)O)(C(C)O)O)C)O)C)C)O)OC7C(C(C(C(O7)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy