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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP039100

(2R,3R,4S,5S,6R)-2-[(2R)-2-[(1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Formula: C42H72O15  |  Mol. Weight: 817.00 g/mol

IUPAC: (2R,3R,4S,5S,6R)-2-[(2R)-2-[(1R,2S,2'R,4aR,4bR,6aR,7R,8S,10aR,10bR,12aS)-1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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Overview

Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Canonical SMILES CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCC3(CCC4(C(C3O)CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)CO2

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy