[(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C44H78NO8P — CID 156996732

About [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 156996732) has the molecular formula C44H78NO8P and a molecular weight of 780.08 g/mol. Its IUPAC name is [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 156996732
• Molecular Formula: C44H78NO8P
• Molecular Weight: 780.08 g/mol
• Exact Mass: 779.55
• IUPAC Name: [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C44H78NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-43(41-53-54(48,49)52-39-37-45(3,4)5)40-51-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,34-35,38,42-43,46H,6-15,19,21-23,25,28,30-31,33,36-37,39-41H2,1-5H3/b18-16-,20-17-,27-24-,29-26-,35-32+,38-34+/t42-,43+/m0/s1
• InChIKey: HDAZSBONLANDPQ-CNNLUPKUSA-N
• XLogP: 10.62
• TPSA: 114.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.08
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 156996732) is [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is HDAZSBONLANDPQ-CNNLUPKUSA-N. The full InChI is InChI=1S/C44H78NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-43(41-53-54(48,49)52-39-37-45(3,4)5)40-51-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,34-35,38,42-43,46H,6-15,19,21-23,25,28,30-31,33,36-37,39-41H2,1-5H3/b18-16-,20-17-,27-24-,29-26-,35-32+,38-34+/t42-,43+/m0/s1.

What are the key properties of [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 780.08 g/mol, XLogP of 10.62, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(E)-hexadec-1-enoxy]-3-[(5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 156996732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).