[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C40H74O14P2 — CID 156978444

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156978444) has the molecular formula C40H74O14P2 and a molecular weight of 840.97 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156978444
• Molecular Formula: C40H74O14P2
• Molecular Weight: 840.97 g/mol
• Exact Mass: 840.46
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCCCCC/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)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C40H74O14P2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-36(41)28-25-30-39(43)50-33-38(34-53-56(48,49)52-32-37(42)31-51-55(45,46)47)54-40(44)29-24-21-18-15-14-16-19-22-26-35(2)3/h11-12,17,20,23,27,35-38,41-42H,4-10,13-16,18-19,21-22,24-26,28-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b12-11+,20-17+,27-23+/t36?,37-,38+/m0/s1
• InChIKey: RPGNBJGNJMSULY-DOHJCIBPSA-N
• XLogP: 8.94
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.97
LogP ≤ 5	8.94
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-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156978444) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/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)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is RPGNBJGNJMSULY-DOHJCIBPSA-N. The full InChI is InChI=1S/C40H74O14P2/c1-4-5-6-7-8-9-10-11-12-13-17-20-23-27-36(41)28-25-30-39(43)50-33-38(34-53-56(48,49)52-32-37(42)31-51-55(45,46)47)54-40(44)29-24-21-18-15-14-16-19-22-26-35(2)3/h11-12,17,20,23,27,35-38,41-42H,4-10,13-16,18-19,21-22,24-26,28-34H2,1-3H3,(H,48,49)(H2,45,46,47)/b12-11+,20-17+,27-23+/t36?,37-,38+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 840.97 g/mol, XLogP of 8.94, 38 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-(12-methyltridecanoyloxy)propyl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156978444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).