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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP002379

(2S,4aR,4bS,6aS,11aS,11bR)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid

Formula: C54H82O24  |  Mol. Weight: 1115.20 g/mol

IUPAC: (2S,4aR,4bS,6aS,11aS,11bR)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-3,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]peroxy]oxan-2-yl]oxy-4a,6a,7-trimethyl-8-[3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-2,3,4,4b,5,6,11,11a,11b,12-decahydro-1H-indeno[2,1-a]phenanthrene-10-carboxylic acid

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Overview

Molecular Formula C54H82O24
Molecular Weight 1115.20 g/mol
Canonical SMILES CC1C(C(C(C(O1)OOC2C(OC(C(C2O)OOC3C(C(C(C(O3)C)O)O)O)OC4CCC5(C6CCC7(C(C6CC=C5C4)CC8=C(C=C(C(=C87)C)CCC(C)COC9C(C(C(C(O9)CO)O)O)O)C(=O)O)C)C)CO)O)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy