[(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate

C45H79O9P — CID 156969020

About [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate

[(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate (PubChem CID 156969020) has the molecular formula C45H79O9P and a molecular weight of 795.09 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
• PubChem CID: 156969020
• Molecular Formula: C45H79O9P
• Molecular Weight: 795.09 g/mol
• Exact Mass: 794.55
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC
• InChI: InChI=1S/C45H79O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-32-29-26-23-20-19-21-24-27-30-33-37-42(46)36-6-4-2/h12-13,19-20,24,26-27,29,33,37,42-43,46H,3-11,14-18,21-23,25,28,30-32,34-36,38-41H2,1-2H3,(H2,49,50,51)/b13-12-,20-19-,27-24-,29-26-,37-33-/t42-,43-/m1/s1
• InChIKey: ZKZZGPZFXUYOCZ-XSYRVPSQSA-N
• XLogP: 12.27
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.09
LogP ≤ 5	12.27
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)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate (CID 156969020) is [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?

The InChIKey is ZKZZGPZFXUYOCZ-XSYRVPSQSA-N. The full InChI is InChI=1S/C45H79O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28-31-34-38-44(47)52-40-43(41-53-55(49,50)51)54-45(48)39-35-32-29-26-23-20-19-21-24-27-30-33-37-42(46)36-6-4-2/h12-13,19-20,24,26-27,29,33,37,42-43,46H,3-11,14-18,21-23,25,28,30-32,34-36,38-41H2,1-2H3,(H2,49,50,51)/b13-12-,20-19-,27-24-,29-26-,37-33-/t42-,43-/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate?

[(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate has a molecular weight of 795.09 g/mol, XLogP of 12.27, 39 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-docos-13-enoate is sourced from PubChem (CID 156969020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).