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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP031450

2-[(1R,9S,10S,12R,13R,14R,16R)-13-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,12-dihydroxy-10,14,16-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadeca-4,6-dien-6-yl]-2-methylpropanoic acid

Formula: C32H44O10  |  Mol. Weight: 588.70 g/mol

IUPAC: 2-[(1R,9S,10S,12R,13R,14R,16R)-13-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-1,12-dihydroxy-10,14,16-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadeca-4,6-dien-6-yl]-2-methylpropanoic acid

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Overview

Molecular Formula C32H44O10
Molecular Weight 588.70 g/mol
Canonical SMILES CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC3(C4(C2CC=C(C4=CC(=O)O3)C(C)(C)C(=O)O)C)O)C)C)O)O

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy