[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

C41H74NO8P — CID 156988534

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156988534) has the molecular formula C41H74NO8P and a molecular weight of 740.02 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156988534
• Molecular Formula: C41H74NO8P
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC
• InChI: InChI=1S/C41H74NO8P/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-26-23-20-17-14-12-13-16-19-22-25-28-32-39(43)31-4-2/h12,14,16,19-20,23,25,28,30,35,39-40,43H,3-11,13,15,17-18,21-22,24,26-27,29,31-34,36-38,42H2,1-2H3,(H,45,46)/b14-12-,19-16-,23-20-,28-25-,35-30+/t39?,40-/m1/s1
• InChIKey: ZDBAOWBORHSVKE-QACYAFLBSA-N
• XLogP: 10.73
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	3
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate (CID 156988534) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCCCCCCCC/C=C/OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC(O)CCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is ZDBAOWBORHSVKE-QACYAFLBSA-N. The full InChI is InChI=1S/C41H74NO8P/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-26-23-20-17-14-12-13-16-19-22-25-28-32-39(43)31-4-2/h12,14,16,19-20,23,25,28,30,35,39-40,43H,3-11,13,15,17-18,21-22,24,26-27,29,31-34,36-38,42H2,1-2H3,(H,45,46)/b14-12-,19-16-,23-20-,28-25-,35-30+/t39?,40-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 740.02 g/mol, XLogP of 10.73, 37 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5Z,8Z,11Z,14Z)-17-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156988534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).