[(E,2S,3R)-3-hydroxy-2-[12-(pyren-1-ylsulfonylamino)dodecanoylamino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Base Information

• Chemical Name: [(E,2S,3R)-3-hydroxy-2-[12-(pyren-1-ylsulfonylamino)dodecanoylamino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• CAS No.: 118578-43-1
• Molecular Formula: C50H78 N3 O8 P S
• Molecular Weight: 912.208381
• Mol file: 118578-43-1.mol

Synonyms:N-(12-((1-pyrenesulfonyl)amido)dodecanoyl)sphingosylphosphorylcholine;PSA12-SPM

Chemical Property of [(E,2S,3R)-3-hydroxy-2-[12-(pyren-1-ylsulfonylamino)dodecanoylamino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 175.77000
• Density: g/cm³
• LogP: 14.06620
• XLogP3: 12.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 35
• Exact Mass: 911.52472463
• Heavy Atom Count: 63
• Complexity: 1450

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCNS(=O)(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O
• Isomeric SMILES: CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCNS(=O)(=O)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O