[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

C46H84O14P2 — CID 156978986

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (PubChem CID 156978986) has the molecular formula C46H84O14P2 and a molecular weight of 923.11 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• PubChem CID: 156978986
• Molecular Formula: C46H84O14P2
• Molecular Weight: 923.11 g/mol
• Exact Mass: 922.53
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate
• SMILES: CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C46H84O14P2/c1-4-5-6-7-17-23-28-33-42(47)34-29-24-19-16-21-26-31-36-46(50)60-44(40-59-62(54,55)58-38-43(48)37-57-61(51,52)53)39-56-45(49)35-30-25-20-15-13-11-9-8-10-12-14-18-22-27-32-41(2)3/h16-17,21,23-24,28-29,33,41-44,47-48H,4-15,18-20,22,25-27,30-32,34-40H2,1-3H3,(H,54,55)(H2,51,52,53)/b21-16+,23-17-,29-24-,33-28-/t42-,43-,44+/m0/s1
• InChIKey: JTKNRUZLYNTBFI-MWFLOEOUSA-N
• XLogP: 11.06
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.11
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate (CID 156978986) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is CCCCC/C=C\C=C/[C@H](O)C/C=C\C/C=C/CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

The InChIKey is JTKNRUZLYNTBFI-MWFLOEOUSA-N. The full InChI is InChI=1S/C46H84O14P2/c1-4-5-6-7-17-23-28-33-42(47)34-29-24-19-16-21-26-31-36-46(50)60-44(40-59-62(54,55)58-38-43(48)37-57-61(51,52)53)39-56-45(49)35-30-25-20-15-13-11-9-8-10-12-14-18-22-27-32-41(2)3/h16-17,21,23-24,28-29,33,41-44,47-48H,4-15,18-20,22,25-27,30-32,34-40H2,1-3H3,(H,54,55)(H2,51,52,53)/b21-16+,23-17-,29-24-,33-28-/t42-,43-,44+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate has a molecular weight of 923.11 g/mol, XLogP of 11.06, 43 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(18-methylnonadecanoyloxy)propan-2-yl] (5E,8Z,11R,12Z,14Z)-11-hydroxyicosa-5,8,12,14-tetraenoate is sourced from PubChem (CID 156978986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).