compound 3 [PMID: 9003518]   

GtoPdb Ligand ID: 6720

Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 16
Topological polar surface area 37.83
Molecular weight 446.36
XLogP 9.32
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CC(CCC=C(C)C)SCCC(=CCCC=C(CCC=C(CCC1OC1(C)C)C)C)C
Isomeric SMILES CC(CCC=C(C)C)SCC/C(=C/CC/C=C(/CC/C=C(/CCC1OC1(C)C)\C)\C)/C
InChI InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
InChI Key CRZHANPLXOIADK-YNWRIEOZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)tetradeca-3,7,11-trienyl]oxirane
Database Links
ChEMBL Ligand CHEMBL64905
GtoPdb PubChem SID 178103331
PubChem CID 10095126
Search Google for chemical match using the InChIKey CRZHANPLXOIADK-YNWRIEOZSA-N
Search Google for chemicals with the same backbone CRZHANPLXOIADK
Search UniChem for chemical match using the InChIKey CRZHANPLXOIADK-YNWRIEOZSA-N
Search UniChem for chemicals with the same backbone CRZHANPLXOIADK