[(E,2S,3R)-3-hydroxy-2-[[(Z)-3-pyren-1-ylprop-2-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Base Information

• Chemical Name: [(E,2S,3R)-3-hydroxy-2-[[(Z)-3-pyren-1-ylprop-2-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• CAS No.: 133733-42-3
• Molecular Formula: C42H59 N2 O6 P
• Molecular Weight: 718.901421
• Mol file: 133733-42-3.mol

Synonyms:N-(3-(1-pyrene)propenoyl)sphingomyelin;P3,1-SPM

Chemical Property of [(E,2S,3R)-3-hydroxy-2-[[(Z)-3-pyren-1-ylprop-2-enoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

Chemical Property:

• PSA: 121.22000
• LogP: 10.81850
• XLogP3: 10.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 24
• Exact Mass: 718.41107460
• Heavy Atom Count: 51
• Complexity: 1110

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCC=CC(C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)C=CC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O
• Isomeric SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)/C=C\C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1)O