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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP003846

(3S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Formula: C42H68O16  |  Mol. Weight: 829.00 g/mol

IUPAC: (3S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-3,10-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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Overview

Molecular Formula C42H68O16
Molecular Weight 829.00 g/mol
Canonical SMILES CC1(CC2C3=CCC4C(C3(CCC2(CC1OC5C(C(C(C(O5)CO)O)O)O)C(=O)O)C)(CCC6C4(CC(C(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy