[(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate

C43H77O9P — CID 156971508

About [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156971508) has the molecular formula C43H77O9P and a molecular weight of 769.05 g/mol. Its IUPAC name is [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156971508
• Molecular Formula: C43H77O9P
• Molecular Weight: 769.05 g/mol
• Exact Mass: 768.53
• IUPAC Name: [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCC[C@@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C43H77O9P/c1-4-5-33-40(44)34-29-25-21-17-13-10-11-15-19-23-27-31-36-43(46)52-41(38-51-53(47,48)49)37-50-42(45)35-30-26-22-18-14-9-7-6-8-12-16-20-24-28-32-39(2)3/h10-11,17,19,21,23,29,34,39-41,44H,4-9,12-16,18,20,22,24-28,30-33,35-38H2,1-3H3,(H2,47,48,49)/b11-10-,21-17-,23-19-,34-29-/t40-,41-/m1/s1
• InChIKey: MGLSKBWSRZYSNR-AILNCQARSA-N
• XLogP: 11.56
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 37
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.05
LogP ≤ 5	11.56
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-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate (CID 156971508) is [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate is CCCC[C@@H](O)/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is MGLSKBWSRZYSNR-AILNCQARSA-N. The full InChI is InChI=1S/C43H77O9P/c1-4-5-33-40(44)34-29-25-21-17-13-10-11-15-19-23-27-31-36-43(46)52-41(38-51-53(47,48)49)37-50-42(45)35-30-26-22-18-14-9-7-6-8-12-16-20-24-28-32-39(2)3/h10-11,17,19,21,23,29,34,39-41,44H,4-9,12-16,18,20,22,24-28,30-33,35-38H2,1-3H3,(H2,47,48,49)/b11-10-,21-17-,23-19-,34-29-/t40-,41-/m1/s1.

What are the key properties of [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 769.05 g/mol, XLogP of 11.56, 37 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,16R)-16-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156971508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).