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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP004046

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

Formula: C43H62O15  |  Mol. Weight: 818.90 g/mol

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

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Overview

Molecular Formula C43H62O15
Molecular Weight 818.90 g/mol
Canonical SMILES CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)C)C)C2C1O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy