[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

C41H74NO8P — CID 156988542

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 156988542) 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] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 156988542
• 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] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• SMILES: CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-20-24-28-32-39(43)31-27-23-19-10-8-6-4-2/h18-19,21,23-24,27-28,30-31,35,39-40,43H,3-17,20,22,25-26,29,32-34,36-38,42H2,1-2H3,(H,45,46)/b21-18+,23-19-,28-24-,31-27-,35-30+/t39-,40+/m0/s1
• InChIKey: BQOPHZQKKLKWHG-MLIZPKGCSA-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'}, {'alert_name': 'polyene', '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] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 156988542) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The InChIKey is BQOPHZQKKLKWHG-MLIZPKGCSA-N. The full InChI is InChI=1S/C41H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-22-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-21-18-20-24-28-32-39(43)31-27-23-19-10-8-6-4-2/h18-19,21,23-24,27-28,30-31,35,39-40,43H,3-17,20,22,25-26,29,32-34,36-38,42H2,1-2H3,(H,45,46)/b21-18+,23-19-,28-24-,31-27-,35-30+/t39-,40+/m0/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-1-enoxy]propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-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] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 156988542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).