compound 1 [Overhand et al., 1997]   Click here for help

GtoPdb Ligand ID: 3065

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 0
Rotatable bonds 10
Topological polar surface area 146
Molecular weight 376.12
XLogP 1.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCCC(=CCC(P(=O)([O-])[O-])P(=O)([O-])[O-])C)CCC=C(C)C
Isomeric SMILES C/C(=C\CC/C(=C/CC(P(=O)([O-])[O-])P(=O)([O-])[O-])/C)/CCC=C(C)C
InChI InChI=1S/C16H30O6P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16(23(17,18)19)24(20,21)22/h7,9,11,16H,5-6,8,10,12H2,1-4H3,(H2,17,18,19)(H2,20,21,22)/p-4/b14-9+,15-11+
InChI Key QBAOBDKNTDWTHR-YFVJMOTDSA-J
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3E,7E)-4,8,12-trimethyl-1-phosphonatotrideca-3,7,11-trien-1-yl]phosphonate
Database Links Click here for help
ChEMBL Ligand CHEMBL86513
GtoPdb PubChem SID 135649735
PubChem CID 19956992
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