[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H81N2O7P — CID 156998831

About [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156998831) has the molecular formula C45H81N2O7P and a molecular weight of 793.12 g/mol. Its IUPAC name is [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156998831
• Molecular Formula: C45H81N2O7P
• Molecular Weight: 793.12 g/mol
• Exact Mass: 792.58
• IUPAC Name: [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H81N2O7P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-30-33-37-44(49)43(41-54-55(51,52)53-40-39-47(3,4)5)46-45(50)38-34-31-28-25-22-19-18-20-23-26-29-32-36-42(48)35-9-7-2/h9,18-19,23,25-26,28-29,32-33,35,37,42-44,48-49H,6-8,10-17,20-22,24,27,30-31,34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b19-18-,26-23-,28-25-,32-29+,35-9-,37-33+/t42?,43-,44+/m0/s1
• InChIKey: QNYAZCFTRWIQLW-QKPRULEZSA-N
• XLogP: 9.97
• TPSA: 128.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.12
LogP ≤ 5	9.97
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-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156998831) is [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C(O)C/C=C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QNYAZCFTRWIQLW-QKPRULEZSA-N. The full InChI is InChI=1S/C45H81N2O7P/c1-6-8-10-11-12-13-14-15-16-17-21-24-27-30-33-37-44(49)43(41-54-55(51,52)53-40-39-47(3,4)5)46-45(50)38-34-31-28-25-22-19-18-20-23-26-29-32-36-42(48)35-9-7-2/h9,18-19,23,25-26,28-29,32-33,35,37,42-44,48-49H,6-8,10-17,20-22,24,27,30-31,34,36,38-41H2,1-5H3,(H-,46,50,51,52)/b19-18-,26-23-,28-25-,32-29+,35-9-,37-33+/t42?,43-,44+/m0/s1.

What are the key properties of [(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E,2S,3R)-3-hydroxy-2-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 793.12 g/mol, XLogP of 9.97, 37 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-[[(5Z,8Z,11Z,13E,17Z)-16-hydroxyicosa-5,8,11,13,17-pentaenoyl]amino]icos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156998831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).