[(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H73N2O7P — CID 156963828

About [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156963828) has the molecular formula C41H73N2O7P and a molecular weight of 737.02 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156963828
• Molecular Formula: C41H73N2O7P
• Molecular Weight: 737.02 g/mol
• Exact Mass: 736.52
• IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C41H73N2O7P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-31-38(44)32-30-34-41(46)42-39(37-50-51(47,48)49-36-35-43(3,4)5)40(45)33-29-27-25-23-20-17-15-13-11-9-7-2/h8,10,14,16,19,21,24,26,28-29,31,33,38-40,44-45H,6-7,9,11-13,15,17-18,20,22-23,25,27,30,32,34-37H2,1-5H3,(H-,42,46,47,48)/b10-8-,16-14-,21-19-,26-24-,31-28+,33-29+/t38?,39-,40+/m0/s1
• InChIKey: ARBCTCVHPCXAOW-FTERPMSCSA-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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156963828) is [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCC.

What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ARBCTCVHPCXAOW-FTERPMSCSA-N. The full InChI is InChI=1S/C41H73N2O7P/c1-6-8-10-12-14-16-18-19-21-22-24-26-28-31-38(44)32-30-34-41(46)42-39(37-50-51(47,48)49-36-35-43(3,4)5)40(45)33-29-27-25-23-20-17-15-13-11-9-7-2/h8,10,14,16,19,21,24,26,28-29,31,33,38-40,44-45H,6-7,9,11-13,15,17-18,20,22-23,25,27,30,32,34-37H2,1-5H3,(H-,42,46,47,48)/b10-8-,16-14-,21-19-,26-24-,31-28+,33-29+/t38?,39-,40+/m0/s1.

What are the key properties of [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 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 [(E,2S,3R)-3-hydroxy-2-[[(6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156963828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).