[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate

C43H78NO10P — CID 146014753

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate (PubChem CID 146014753) has the molecular formula C43H78NO10P and a molecular weight of 800.07 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 146014753
• Molecular Formula: C43H78NO10P
• Molecular Weight: 800.07 g/mol
• Exact Mass: 799.54
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)OO
• InChI: InChI=1S/C43H78NO10P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(45)50-38-41(39-52-55(48,49)51-37-36-44)53-43(46)35-31-27-24-21-18-15-16-19-22-25-29-33-40(54-47)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,47H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1
• InChIKey: ILISYDMFRZNALR-LWZJHDPASA-N
• XLogP: 11.41
• TPSA: 163.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.07
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate (CID 146014753) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate.

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

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)OO.

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

The InChIKey is ILISYDMFRZNALR-LWZJHDPASA-N. The full InChI is InChI=1S/C43H78NO10P/c1-3-5-7-8-9-10-11-12-13-14-17-20-23-26-30-34-42(45)50-38-41(39-52-55(48,49)51-37-36-44)53-43(46)35-31-27-24-21-18-15-16-19-22-25-29-33-40(54-47)32-28-6-4-2/h15-16,21-22,24-25,29,33,40-41,47H,3-14,17-20,23,26-28,30-32,34-39,44H2,1-2H3,(H,48,49)/b16-15-,24-21-,25-22-,33-29+/t40?,41-/m1/s1.

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

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate has a molecular weight of 800.07 g/mol, XLogP of 11.41, 40 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z,13E)-15-hydroperoxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 146014753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).