[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H73N2O7P — CID 156997945

About [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156997945) has the molecular formula C41H73N2O7P and a molecular weight of 737.02 g/mol. Its IUPAC name is [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156997945
• Molecular Formula: C41H73N2O7P
• Molecular Weight: 737.02 g/mol
• Exact Mass: 736.52
• IUPAC Name: [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O
• InChI: InChI=1S/C41H73N2O7P/c1-6-7-8-9-10-11-17-21-24-27-30-33-40(45)39(37-50-51(47,48)49-36-35-43(3,4)5)42-41(46)34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-38(2)44/h13-17,20-23,25,30,33,38-40,44-45H,6-12,18-19,24,26-29,31-32,34-37H2,1-5H3,(H-,42,46,47,48)/b15-13-,16-14-,21-17-,23-20-,25-22-,33-30+/t38-,39-,40+/m0/s1
• InChIKey: QPQROFKUZBOHHQ-LUQBEQDFSA-N
• XLogP: 8.41
• TPSA: 128.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.02
LogP ≤ 5	8.41
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156997945) is [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCC/C=C\CC/C=C/[C@@H](O)[C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@H](C)O.

What is the InChIKey of [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QPQROFKUZBOHHQ-LUQBEQDFSA-N. The full InChI is InChI=1S/C41H73N2O7P/c1-6-7-8-9-10-11-17-21-24-27-30-33-40(45)39(37-50-51(47,48)49-36-35-43(3,4)5)42-41(46)34-31-28-25-22-19-16-14-12-13-15-18-20-23-26-29-32-38(2)44/h13-17,20-23,25,30,33,38-40,44-45H,6-12,18-19,24,26-29,31-32,34-37H2,1-5H3,(H-,42,46,47,48)/b15-13-,16-14-,21-17-,23-20-,25-22-,33-30+/t38-,39-,40+/m0/s1.

What are the key properties of [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 737.02 g/mol, XLogP of 8.41, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4E,8Z)-3-hydroxy-2-[[(5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoyl]amino]hexadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156997945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).