[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

C46H84O14P2 — CID 156978983

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 156978983) has the molecular formula C46H84O14P2 and a molecular weight of 923.11 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 156978983
• Molecular Formula: C46H84O14P2
• Molecular Weight: 923.11 g/mol
• Exact Mass: 922.53
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C46H84O14P2/c1-4-5-27-33-42(47)34-29-24-20-16-12-10-14-17-21-25-30-35-45(49)56-39-44(40-59-62(54,55)58-38-43(48)37-57-61(51,52)53)60-46(50)36-31-26-22-18-13-9-7-6-8-11-15-19-23-28-32-41(2)3/h10,12,17,20-21,24,29,34,41-44,47-48H,4-9,11,13-16,18-19,22-23,25-28,30-33,35-40H2,1-3H3,(H,54,55)(H2,51,52,53)/b12-10-,21-17-,24-20-,34-29+/t42-,43+,44-/m1/s1
• InChIKey: MJWZQVGUSWATPC-IAYVEIOISA-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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 156978983) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCC[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is MJWZQVGUSWATPC-IAYVEIOISA-N. The full InChI is InChI=1S/C46H84O14P2/c1-4-5-27-33-42(47)34-29-24-20-16-12-10-14-17-21-25-30-35-45(49)56-39-44(40-59-62(54,55)58-38-43(48)37-57-61(51,52)53)60-46(50)36-31-26-22-18-13-9-7-6-8-11-15-19-23-28-32-41(2)3/h10,12,17,20-21,24,29,34,41-44,47-48H,4-9,11,13-16,18-19,22-23,25-28,30-33,35-40H2,1-3H3,(H,54,55)(H2,51,52,53)/b12-10-,21-17-,24-20-,34-29+/t42-,43+,44-/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156978983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).