[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

C39H68O14P2 — CID 156977685

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 156977685) 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-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 156977685
• 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-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C39H68O14P2/c1-4-6-7-8-9-10-11-12-13-14-15-19-22-26-35(40)27-24-29-38(42)49-32-37(33-52-55(47,48)51-31-36(41)30-50-54(44,45)46)53-39(43)28-23-20-17-16-18-21-25-34(3)5-2/h6-7,9-10,12-13,15,19,22,26,34-37,40-41H,4-5,8,11,14,16-18,20-21,23-25,27-33H2,1-3H3,(H,47,48)(H2,44,45,46)/b7-6-,10-9-,13-12-,19-15-,26-22+/t34?,35?,36-,37+/m0/s1
• InChIKey: RJMHGFWBAIKANS-BIIXFLCMSA-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-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 156977685) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is RJMHGFWBAIKANS-BIIXFLCMSA-N. The full InChI is InChI=1S/C39H68O14P2/c1-4-6-7-8-9-10-11-12-13-14-15-19-22-26-35(40)27-24-29-38(42)49-32-37(33-52-55(47,48)51-31-36(41)30-50-54(44,45)46)53-39(43)28-23-20-17-16-18-21-25-34(3)5-2/h6-7,9-10,12-13,15,19,22,26,34-37,40-41H,4-5,8,11,14,16-18,20-21,23-25,27-33H2,1-3H3,(H,47,48)(H2,44,45,46)/b7-6-,10-9-,13-12-,19-15-,26-22+/t34?,35?,36-,37+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-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-(10-methyldodecanoyloxy)propyl] (6E,8Z,11Z,14Z,17Z)-5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 156977685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).