compound 4 [PMID: 9003518]   

GtoPdb Ligand ID: 6721

Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 16
Topological polar surface area 37.83
Molecular weight 432.34
XLogP 9.03
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CC(=CCCC=C(CCC=C(CCC1OC1(C)C)C)C)CCCSCCC=C(C)C
Isomeric SMILES C/C(=C\CCC=C(CC/C=C(/CCC1OC1(C)C)\C)C)/CCCSCCC=C(C)C
InChI InChI=1S/C28H48OS/c1-23(2)13-11-21-30-22-12-18-25(4)15-9-8-14-24(3)16-10-17-26(5)19-20-27-28(6,7)29-27/h13-15,17,27H,8-12,16,18-22H2,1-7H3/b24-14?,25-15+,26-17+
InChI Key SFOVLQYHQCMFTD-VLUDVKJZSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2,2-dimethyl-3-[(3E,11E)-3,7,12-trimethyl-15-[(4-methylpent-3-en-1-yl)sulfanyl]pentadeca-3,7,11-trien-1-yl]oxirane
Database Links
GtoPdb PubChem SID 178103332
PubChem CID 73755233
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