[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

C41H74NO9P — CID 156988597

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (PubChem CID 156988597) has the molecular formula C41H74NO9P and a molecular weight of 756.01 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• PubChem CID: 156988597
• Molecular Formula: C41H74NO9P
• Molecular Weight: 756.01 g/mol
• Exact Mass: 755.51
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C41H74NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-34-48-38(37-51-52(46,47)50-35-33-42)36-49-41(45)32-29-31-40(44)39(43)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27-28,34,38-40,43-44H,3-5,7,9-11,13,15-18,20,22-24,26,29-33,35-37,42H2,1-2H3,(H,46,47)/b8-6-,14-12-,21-19-,27-25-,34-28+/t38-,39+,40+/m1/s1
• InChIKey: PJFKHJAYGFTOQW-MAHCGXTNSA-N
• XLogP: 9.70
• TPSA: 157.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.01
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate (CID 156988597) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C[C@H](O)[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

The InChIKey is PJFKHJAYGFTOQW-MAHCGXTNSA-N. The full InChI is InChI=1S/C41H74NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-34-48-38(37-51-52(46,47)50-35-33-42)36-49-41(45)32-29-31-40(44)39(43)30-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,19,21,25,27-28,34,38-40,43-44H,3-5,7,9-11,13,15-18,20,22-24,26,29-33,35-37,42H2,1-2H3,(H,46,47)/b8-6-,14-12-,21-19-,27-25-,34-28+/t38-,39+,40+/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate has a molecular weight of 756.01 g/mol, XLogP of 9.70, 37 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(E)-hexadec-1-enoxy]propyl] (5S,6S,8Z,11Z,14Z,17Z)-5,6-dihydroxyicosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156988597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).