U75302   Click here for help

GtoPdb Ligand ID: 3325

Synonyms: U 75302 | U-75302
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 3
Rotatable bonds 14
Topological polar surface area 73.58
Molecular weight 361.26
XLogP 4.27
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCC=CCC(C=Cc1cccc(n1)CC(CCCCO)O)O
Isomeric SMILES CCCCC/C=C\C[C@H](/C=C/c1cccc(n1)C[C@H](CCCCO)O)O
InChI InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m1/s1
InChI Key JNBOAUIJLDEICX-LJCAKPRGSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]pyridin-2-yl]hexane-1,5-diol
Synonyms Click here for help
U 75302 | U-75302
Database Links Click here for help
CAS Registry No. 119477-85-9 (source: Scifinder)
GtoPdb PubChem SID 178100358
PubChem CID 6449854
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