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SCFBio, IIT Delhi Hauz Khas, New Delhi
Structure
Compound BIMP023662

Simonin V

Formula: C66H116O24  |  Mol. Weight: 1293.60 g/mol

IUPAC: [4,5-dihydroxy-2-methyl-6-[2-methyl-5-octanoyloxy-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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxyoxan-3-yl] dodecanoate

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Overview

Molecular Formula C66H116O24
Molecular Weight 1293.60 g/mol
Canonical SMILES CCCCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC3C(C(C(C(O3)C)O)O)O)OC(=O)CCCCCCC)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