Paz-PC   Click here for help

GtoPdb Ligand ID: 5427

Synonyms: 1-palmitoyl-2-azelaoyl PC | azelaoyl PC
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 10
Hydrogen bond donors 1
Rotatable bonds 34
Topological polar surface area 158.3
Molecular weight 665.43
XLogP 8
No. Lipinski's rules broken 2
SMILES / InChI / InChIKey
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Canonical SMILES CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCC(=O)O)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric SMILES CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCC(=O)O)COP(=O)(OCC[N+](C)(C)C)[O-]
InChI InChI=1S/C33H64NO10P/c1-5-6-7-8-9-10-11-12-13-14-15-18-21-24-32(37)41-28-30(29-43-45(39,40)42-27-26-34(2,3)4)44-33(38)25-22-19-16-17-20-23-31(35)36/h30H,5-29H2,1-4H3,(H-,35,36,39,40)/t30-/m1/s1
InChI Key GHQQYDSARXURNG-SSEXGKCCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2-{[(2R)-2-[(8-carboxyoctanoyl)oxy]-3-(hexadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Synonyms Click here for help
1-palmitoyl-2-azelaoyl PC | azelaoyl PC
Database Links Click here for help
CAS Registry No. 117746-89-1
GtoPdb PubChem SID 178102080
PubChem CID 46907870
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