[(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H81N2O7P — CID 156998271

About [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998271) has the molecular formula C43H81N2O7P and a molecular weight of 769.10 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998271
• Molecular Formula: C43H81N2O7P
• Molecular Weight: 769.10 g/mol
• Exact Mass: 768.58
• IUPAC Name: [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C43H81N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-27-31-35-42(47)41(39-52-53(49,50)51-38-37-45(3,4)5)44-43(48)36-32-28-24-26-30-34-40(46)33-29-25-22-20-15-13-11-9-7-2/h15,20,24-26,29-30,34,40-42,46-47H,6-14,16-19,21-23,27-28,31-33,35-39H2,1-5H3,(H-,44,48,49,50)/b20-15-,26-24+,29-25-,34-30-/t40?,41-,42+/m0/s1
• InChIKey: TZKYGVVDOSWMKE-GQDDKVQXSA-N
• XLogP: 9.64
• TPSA: 128.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.10
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998271) is [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is TZKYGVVDOSWMKE-GQDDKVQXSA-N. The full InChI is InChI=1S/C43H81N2O7P/c1-6-8-10-12-14-16-17-18-19-21-23-27-31-35-42(47)41(39-52-53(49,50)51-38-37-45(3,4)5)44-43(48)36-32-28-24-26-30-34-40(46)33-29-25-22-20-15-13-11-9-7-2/h15,20,24-26,29-30,34,40-42,46-47H,6-14,16-19,21-23,27-28,31-33,35-39H2,1-5H3,(H-,44,48,49,50)/b20-15-,26-24+,29-25-,34-30-/t40?,41-,42+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 769.10 g/mol, XLogP of 9.64, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-2-[[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]amino]octadecyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).