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

C43H77O9P — CID 156971504

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

[(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156971504) 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,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156971504
• 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,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC[C@@H](O)CC/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/c1-4-40(44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-43(46)52-41(38-51-53(47,48)49)37-50-42(45)35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-39(2)3/h8,10,12,14,20,22,24,26,39-41,44H,4-7,9,11,13,15-19,21,23,25,27-38H2,1-3H3,(H2,47,48,49)/b12-8-,14-10-,24-20-,26-22-/t40-,41-/m1/s1
• InChIKey: RISJWIRLYBDMEV-NBQFJIFCSA-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,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate (CID 156971504) is [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate.

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

The canonical SMILES for [(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate is CC[C@@H](O)CC/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,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is RISJWIRLYBDMEV-NBQFJIFCSA-N. The full InChI is InChI=1S/C43H77O9P/c1-4-40(44)34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-43(46)52-41(38-51-53(47,48)49)37-50-42(45)35-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-39(2)3/h8,10,12,14,20,22,24,26,39-41,44H,4-7,9,11,13,15-19,21,23,25,27-38H2,1-3H3,(H2,47,48,49)/b12-8-,14-10-,24-20-,26-22-/t40-,41-/m1/s1.

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

[(2R)-1-(18-methylnonadecanoyloxy)-3-phosphonooxypropan-2-yl] (5Z,8Z,11Z,14Z,18R)-18-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,18R)-18-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156971504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).