[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate

C41H74O14P2 — CID 156978465

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 156978465) has the molecular formula C41H74O14P2 and a molecular weight of 852.98 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 156978465
• Molecular Formula: C41H74O14P2
• Molecular Weight: 852.98 g/mol
• Exact Mass: 852.46
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C41H74O14P2/c1-4-5-22-28-37(42)29-24-19-15-11-7-6-8-12-17-21-26-31-41(45)55-39(35-54-57(49,50)53-33-38(43)32-52-56(46,47)48)34-51-40(44)30-25-20-16-13-9-10-14-18-23-27-36(2)3/h6-7,12,15,17,19,24,29,36-39,42-43H,4-5,8-11,13-14,16,18,20-23,25-28,30-35H2,1-3H3,(H,49,50)(H2,46,47,48)/b7-6-,17-12-,19-15-,29-24+/t37-,38-,39+/m0/s1
• InChIKey: LDPCIFLSBQVYMG-MSHWWNNOSA-N
• XLogP: 9.11
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.98
LogP ≤ 5	9.11
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-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 156978465) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCC[C@H](O)/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(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-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is LDPCIFLSBQVYMG-MSHWWNNOSA-N. The full InChI is InChI=1S/C41H74O14P2/c1-4-5-22-28-37(42)29-24-19-15-11-7-6-8-12-17-21-26-31-41(45)55-39(35-54-57(49,50)53-33-38(43)32-52-56(46,47)48)34-51-40(44)30-25-20-16-13-9-10-14-18-23-27-36(2)3/h6-7,12,15,17,19,24,29,36-39,42-43H,4-5,8-11,13-14,16,18,20-23,25-28,30-35H2,1-3H3,(H,49,50)(H2,46,47,48)/b7-6-,17-12-,19-15-,29-24+/t37-,38-,39+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 852.98 g/mol, XLogP of 9.11, 38 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-(13-methyltetradecanoyloxy)propan-2-yl] (5Z,8Z,11Z,13E,15S)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156978465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).