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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP023661

Simonin I

Formula: C69H112O21  |  Mol. Weight: 1277.60 g/mol

IUPAC: [6-[5-decanoyloxy-4-hydroxy-2-methyl-6-[(7,25,26-trihydroxy-5,24-dimethyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl)oxy]oxan-3-yl]oxy-4-hydroxy-2-methyl-5-[(E)-3-phenylprop-2-enoyl]oxyoxan-3-yl] decanoate

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Overview

Molecular Formula C69H112O21
Molecular Weight 1277.60 g/mol
Canonical SMILES CCCCCCCCCC(=O)OC1C(OC(C(C1O)OC(=O)C=CC2=CC=CC=C2)OC3C(OC(C(C3O)OC(=O)CCCCCCCCC)OC4C(OC5C(C4O)OC(=O)CCCCCCCCCC(OC6C(O5)C(C(C(O6)C)O)O)CCCCC)C)C)C

Structure (2D/3D)

Chemical Identifiers

Chemical Properties

Compound Classification

Pharmacokinetics (GIA/BBB)

Druglikeness Rules

Taxonomy