medica 16   Click here for help

GtoPdb Ligand ID: 1053

Synonyms: medic-16
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 15
Topological polar surface area 74.6
Molecular weight 342.28
XLogP 7.92
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(CCCCCCCCCCC(CC(=O)O)(C)C)(C)C
Isomeric SMILES OC(=O)CC(CCCCCCCCCCC(CC(=O)O)(C)C)(C)C
InChI InChI=1S/C20H38O4/c1-19(2,15-17(21)22)13-11-9-7-5-6-8-10-12-14-20(3,4)16-18(23)24/h5-16H2,1-4H3,(H,21,22)(H,23,24)
InChI Key HYSMCRNFENOHJH-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3,3,14,14-Tetramethylhexadecanedioic acid
Synonyms Click here for help
medic-16
Database Links Click here for help
BindingDB Ligand 50018569
CAS Registry No. 87272-20-6 (source: Scifinder)
ChEMBL Ligand CHEMBL63829
GtoPdb PubChem SID 135650576
PubChem CID 121871
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Tocris
MEDICA 16
Cat. No. 4615