[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate

C46H83O11P — CID 156975241

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156975241) has the molecular formula C46H83O11P and a molecular weight of 843.13 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156975241
• Molecular Formula: C46H83O11P
• Molecular Weight: 843.13 g/mol
• Exact Mass: 842.57
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H83O11P/c1-41(2)33-29-25-21-17-13-9-7-8-12-16-20-24-28-32-36-46(51)57-44(40-56-58(52,53)55-38-43(49)37-47)39-54-45(50)35-31-27-23-19-15-11-6-4-5-10-14-18-22-26-30-34-42(3)48/h5-6,10-11,18-19,22-23,41-44,47-49H,4,7-9,12-17,20-21,24-40H2,1-3H3,(H,52,53)/b10-5-,11-6-,22-18-,23-19-/t42-,43+,44-/m1/s1
• InChIKey: PPSBSOCNOINJTR-UTYHXVFDSA-N
• XLogP: 10.94
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.13
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	4
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate (CID 156975241) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate is CC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is PPSBSOCNOINJTR-UTYHXVFDSA-N. The full InChI is InChI=1S/C46H83O11P/c1-41(2)33-29-25-21-17-13-9-7-8-12-16-20-24-28-32-36-46(51)57-44(40-56-58(52,53)55-38-43(49)37-47)39-54-45(50)35-31-27-23-19-15-11-6-4-5-10-14-18-22-26-30-34-42(3)48/h5-6,10-11,18-19,22-23,41-44,47-49H,4,7-9,12-17,20-21,24-40H2,1-3H3,(H,52,53)/b10-5-,11-6-,22-18-,23-19-/t42-,43+,44-/m1/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 843.13 g/mol, XLogP of 10.94, 41 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156975241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).