[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

C43H78NO8P — CID 156988643

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 156988643) has the molecular formula C43H78NO8P and a molecular weight of 768.07 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 156988643
• Molecular Formula: C43H78NO8P
• Molecular Weight: 768.07 g/mol
• Exact Mass: 767.55
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H78NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-28-32-37-49-42(40-52-53(47,48)51-38-36-44)39-50-43(46)35-31-27-24-21-18-16-17-20-23-26-30-34-41(45)33-29-6-4-2/h16-17,21,23-24,26,30,32,34,37,41-42,45H,3-15,18-20,22,25,27-29,31,33,35-36,38-40,44H2,1-2H3,(H,47,48)/b17-16-,24-21-,26-23-,34-30+,37-32+/t41-,42-/m1/s1
• InChIKey: AKNBBJQIBDOAFA-ANELYJRRSA-N
• XLogP: 11.51
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	11.51
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 156988643) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCCCCCCCCCCCCC/C=C/O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is AKNBBJQIBDOAFA-ANELYJRRSA-N. The full InChI is InChI=1S/C43H78NO8P/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-28-32-37-49-42(40-52-53(47,48)51-38-36-44)39-50-43(46)35-31-27-24-21-18-16-17-20-23-26-30-34-41(45)33-29-6-4-2/h16-17,21,23-24,26,30,32,34,37,41-42,45H,3-15,18-20,22,25,27-29,31,33,35-36,38-40,44H2,1-2H3,(H,47,48)/b17-16-,24-21-,26-23-,34-30+,37-32+/t41-,42-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 768.07 g/mol, XLogP of 11.51, 39 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-octadec-1-enoxy]propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156988643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).