VPC12249   

GtoPdb Ligand ID: 2909

Synonyms: VPC 12249 | VPC-12249
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 25
Topological polar surface area 114.9
Molecular weight 601.35
XLogP 9.57
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
Canonical SMILES CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccc(cc1)OCc1ccccc1)COP(=O)(O)O
Isomeric SMILES CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](Cc1ccc(cc1)OCc1ccccc1)COP(=O)(O)O
InChI InChI=1S/C34H52NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-34(36)35-32(29-41-42(37,38)39)27-30-23-25-33(26-24-30)40-28-31-20-17-16-18-21-31/h9-10,16-18,20-21,23-26,32H,2-8,11-15,19,22,27-29H2,1H3,(H,35,36)(H2,37,38,39)/b10-9-/t32-/m1/s1
InChI Key NJLPYJKKKSBCSK-MJPIYRIWSA-N
Classification
Compound class Synthetic organic
IUPAC Name
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(phenylmethoxy)phenyl]propyl] dihydrogen phosphate
Synonyms
VPC 12249 | VPC-12249
Database Links
BindingDB Ligand 50146254
CAS Registry No. 403520-23-0 (source: Scifinder)
ChEMBL Ligand CHEMBL327240
GtoPdb PubChem SID 135651308
PubChem CID 10282223
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