L-731120   Click here for help

GtoPdb Ligand ID: 3069

Synonyms: L 731120
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 132.13
Molecular weight 420.21
XLogP 4.09
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CC(C(C(=O)O)CCCCCC(=CC(Cc1ccccc1)C)C)(C(=O)O)O
Isomeric SMILES OC(=O)CC(C(C(=O)O)CCCCC/C(=C/C(Cc1ccccc1)C)/C)(C(=O)O)O
InChI InChI=1S/C23H32O7/c1-16(13-17(2)14-18-10-6-4-7-11-18)9-5-3-8-12-19(21(26)27)23(30,22(28)29)15-20(24)25/h4,6-7,10-11,13,17,19,30H,3,5,8-9,12,14-15H2,1-2H3,(H,24,25)(H,26,27)(H,28,29)/b16-13+
InChI Key NLNJIEVMUWDLAZ-DTQAZKPQSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[(6E)-6,8-dimethyl-9-phenylnon-6-en-1-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
Synonyms Click here for help
L 731120
Database Links Click here for help
CAS Registry No. 172722-08-6 (source: Scifinder)
ChEMBL Ligand CHEMBL78491
GtoPdb PubChem SID 135650481
PubChem CID 9931928
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