[(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate

C44H79O9P — CID 156968810

About [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate

[(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate (PubChem CID 156968810) has the molecular formula C44H79O9P and a molecular weight of 783.08 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
• PubChem CID: 156968810
• Molecular Formula: C44H79O9P
• Molecular Weight: 783.08 g/mol
• Exact Mass: 782.55
• IUPAC Name: [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)O
• InChI: InChI=1S/C44H79O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-44(47)53-42(40-52-54(48,49)50)39-51-43(46)37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-41(45)4-2/h17-19,21,25,27-28,30,41-42,45H,3-16,20,22-24,26,29,31-40H2,1-2H3,(H2,48,49,50)/b19-17-,21-18-,28-25-,30-27-/t41-,42+/m0/s1
• InChIKey: LICQJRBWMAVABZ-GPEZGBKKSA-N
• XLogP: 12.10
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.08
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate (CID 156968810) is [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate?

The InChIKey is LICQJRBWMAVABZ-GPEZGBKKSA-N. The full InChI is InChI=1S/C44H79O9P/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-23-26-29-32-35-38-44(47)53-42(40-52-54(48,49)50)39-51-43(46)37-34-31-28-25-22-19-17-16-18-21-24-27-30-33-36-41(45)4-2/h17-19,21,25,27-28,30,41-42,45H,3-16,20,22-24,26,29,31-40H2,1-2H3,(H2,48,49,50)/b19-17-,21-18-,28-25-,30-27-/t41-,42+/m0/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate?

[(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate has a molecular weight of 783.08 g/mol, XLogP of 12.10, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,11Z,14Z,18S)-18-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] henicosanoate is sourced from PubChem (CID 156968810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).