[3H]CP55940   Click here for help

GtoPdb Ligand ID: 734

PDB Ligand  Ligand is labelled  Ligand is radioactive
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 60.69
Molecular weight 376.3
XLogP 6.85
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCC(c1ccc(c(c1)O)C1CC(O)CCC1CCCO)(C)C
Isomeric SMILES CCCCCCC(c1ccc(c(c1)O)[C@@H]1C[C@H](O)CC[C@H]1CCCO)(C)C
InChI InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
InChI Key YNZFFALZMRAPHQ-SYYKKAFVSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
Database Links Click here for help
ChEMBL Ligand CHEMBL559612
GtoPdb PubChem SID 135651145
PubChem CID 104895
RCSB PDB Ligand 9GF
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