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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP002696

(3R,4R,5R)-4-[(3S)-3-[(3S,5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-6-oxo-3-[(2R,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]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxobutyl]-3,5-dimethyloxolan-2-one

Formula: C41H64O15  |  Mol. Weight: 796.90 g/mol

IUPAC: (3R,4R,5R)-4-[(3S)-3-[(3S,5S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-6-oxo-3-[(2R,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]oxy-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-oxobutyl]-3,5-dimethyloxolan-2-one

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Overview

Molecular Formula C41H64O15
Molecular Weight 796.90 g/mol
Canonical SMILES CC1C(C(OC1=O)C)CC(=O)C(C)C2CCC3C2(CCC4C3CC(=O)C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy