[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

C39H68O14P2 — CID 156978306

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 156978306) has the molecular formula C39H68O14P2 and a molecular weight of 822.91 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• PubChem CID: 156978306
• Molecular Formula: C39H68O14P2
• Molecular Weight: 822.91 g/mol
• Exact Mass: 822.41
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/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)CCCCCCCCCC(C)C
• InChI: InChI=1S/C39H68O14P2/c1-4-5-6-7-16-21-26-35(40)27-22-17-12-8-9-13-18-23-28-38(42)49-32-37(33-52-55(47,48)51-31-36(41)30-50-54(44,45)46)53-39(43)29-24-19-14-10-11-15-20-25-34(2)3/h5-6,9,12-13,16-17,21-22,27,34-37,40-41H,4,7-8,10-11,14-15,18-20,23-26,28-33H2,1-3H3,(H,47,48)(H2,44,45,46)/b6-5-,13-9-,17-12-,21-16-,27-22+/t35?,36-,37+/m0/s1
• InChIKey: UBTYXDYEFNVCFX-ZERSLAKVSA-N
• XLogP: 8.10
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.91
LogP ≤ 5	8.10
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-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (CID 156978306) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\CC(O)/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)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The InChIKey is UBTYXDYEFNVCFX-ZERSLAKVSA-N. The full InChI is InChI=1S/C39H68O14P2/c1-4-5-6-7-16-21-26-35(40)27-22-17-12-8-9-13-18-23-28-38(42)49-32-37(33-52-55(47,48)51-31-36(41)30-50-54(44,45)46)53-39(43)29-24-19-14-10-11-15-20-25-34(2)3/h5-6,9,12-13,16-17,21-22,27,34-37,40-41H,4,7-8,10-11,14-15,18-20,23-26,28-33H2,1-3H3,(H,47,48)(H2,44,45,46)/b6-5-,13-9-,17-12-,21-16-,27-22+/t35?,36-,37+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate has a molecular weight of 822.91 g/mol, XLogP of 8.10, 35 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-(11-methyldodecanoyloxy)propyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 156978306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).