compound 15 [Biller et al., 1993]   Click here for help

GtoPdb Ligand ID: 3131

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 3
Rotatable bonds 10
Topological polar surface area 123.68
Molecular weight 402.14
XLogP 2.23
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=CCCC(=Cc1ccc(cc1)COCP(=O)(CP(=O)(O)O)O)C)C
Isomeric SMILES CC(=CCC/C(=C/c1ccc(cc1)COCP(=O)(CP(=O)(O)O)O)/C)C
InChI InChI=1S/C18H28O6P2/c1-15(2)5-4-6-16(3)11-17-7-9-18(10-8-17)12-24-13-25(19,20)14-26(21,22)23/h5,7-11H,4,6,12-14H2,1-3H3,(H,19,20)(H2,21,22,23)/b16-11+
InChI Key HEPFCZUDKRBZIK-LFIBNONCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
({[({4-[(1E)-2,6-dimethylhepta-1,5-dien-1-yl]phenyl}methoxy)methyl](hydroxy)phosphoryl}methyl)phosphonic acid
Database Links Click here for help
ChEMBL Ligand CHEMBL1161373
GtoPdb PubChem SID 135649784
PubChem CID 44370656
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