[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C43H76NO9P — CID 156988767

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156988767) has the molecular formula C43H76NO9P and a molecular weight of 782.05 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156988767
• Molecular Formula: C43H76NO9P
• Molecular Weight: 782.05 g/mol
• Exact Mass: 781.53
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C/CCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C43H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-36-50-42(39-53-54(48,49)52-37-35-44)38-51-43(47)34-29-33-41(46)32-27-23-22-26-31-40(45)30-25-21-10-8-6-4-2/h12-13,21-23,25-28,31-32,36,40-42,45-46H,3-11,14-20,24,29-30,33-35,37-39,44H2,1-2H3,(H,48,49)/b13-12-,23-22+,25-21-,31-26+,32-27-,36-28+/t40-,41-,42-/m1/s1
• InChIKey: WWQKUUOQNFXRQN-NIRBSDSVSA-N
• XLogP: 10.26
• TPSA: 157.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.05
LogP ≤ 5	10.26
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156988767) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C/CCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is WWQKUUOQNFXRQN-NIRBSDSVSA-N. The full InChI is InChI=1S/C43H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-24-28-36-50-42(39-53-54(48,49)52-37-35-44)38-51-43(47)34-29-33-41(46)32-27-23-22-26-31-40(45)30-25-21-10-8-6-4-2/h12-13,21-23,25-28,31-32,36,40-42,45-46H,3-11,14-20,24,29-30,33-35,37-39,44H2,1-2H3,(H,48,49)/b13-12-,23-22+,25-21-,31-26+,32-27-,36-28+/t40-,41-,42-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 782.05 g/mol, XLogP of 10.26, 38 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-[(1E,11Z)-octadeca-1,11-dienoxy]propyl] (5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156988767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).