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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004447

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

Formula: C36H56O12  |  Mol. Weight: 680.80 g/mol

IUPAC: (1R,2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-2,10,11-trihydroxy-1,2,6a,6b,9,12a-hexamethyl-9-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 C36H56O12
Molecular Weight 680.80 g/mol
Canonical SMILES CC1C2C3=CCC4C(C3(CCC2(CCC1(C)O)C(=O)O)C)(CCC5C4(CC(C(C5(C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy