[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate

C51H96O15P2 — CID 156978075

About [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate

[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate (PubChem CID 156978075) has the molecular formula C51H96O15P2 and a molecular weight of 1011.26 g/mol. Its IUPAC name is [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate
• PubChem CID: 156978075
• Molecular Formula: C51H96O15P2
• Molecular Weight: 1011.26 g/mol
• Exact Mass: 1010.62
• IUPAC Name: [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C51H96O15P2/c1-4-6-7-8-9-10-11-21-24-27-30-33-37-48(53)49(54)38-35-40-51(56)66-47(44-65-68(60,61)64-42-46(52)41-63-67(57,58)59)43-62-50(55)39-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-45(3)5-2/h9-10,21,24,30,33,45-49,52-54H,4-8,11-20,22-23,25-29,31-32,34-44H2,1-3H3,(H,60,61)(H2,57,58,59)/b10-9-,24-21-,33-30-/t45?,46-,47+,48?,49?/m0/s1
• InChIKey: AKFMURCSBAPICS-SIZFQFAGSA-N
• XLogP: 12.20
• TPSA: 235.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 49
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1011.26
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate?

The IUPAC name of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate (CID 156978075) is [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate.

What is the SMILES notation for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate?

The canonical SMILES for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate is CCCCC/C=C\C/C=C\C/C=C\CC(O)C(O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate?

The InChIKey is AKFMURCSBAPICS-SIZFQFAGSA-N. The full InChI is InChI=1S/C51H96O15P2/c1-4-6-7-8-9-10-11-21-24-27-30-33-37-48(53)49(54)38-35-40-51(56)66-47(44-65-68(60,61)64-42-46(52)41-63-67(57,58)59)43-62-50(55)39-34-31-28-25-22-19-17-15-13-12-14-16-18-20-23-26-29-32-36-45(3)5-2/h9-10,21,24,30,33,45-49,52-54H,4-8,11-20,22-23,25-29,31-32,34-44H2,1-3H3,(H,60,61)(H2,57,58,59)/b10-9-,24-21-,33-30-/t45?,46-,47+,48?,49?/m0/s1.

What are the key properties of [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate?

[(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate has a molecular weight of 1011.26 g/mol, XLogP of 12.20, 49 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] 22-methyltetracosanoate is sourced from PubChem (CID 156978075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).