[(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate

C47H85O9P — CID 156971827

About [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate

[(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate (PubChem CID 156971827) has the molecular formula C47H85O9P and a molecular weight of 825.16 g/mol. Its IUPAC name is [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate
• PubChem CID: 156971827
• Molecular Formula: C47H85O9P
• Molecular Weight: 825.16 g/mol
• Exact Mass: 824.59
• IUPAC Name: [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate
• SMILES: CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O
• InChI: InChI=1S/C47H85O9P/c1-4-5-6-7-8-19-23-27-32-37-44(48)38-33-28-25-30-35-40-47(50)56-45(42-55-57(51,52)53)41-54-46(49)39-34-29-24-21-18-16-14-12-10-9-11-13-15-17-20-22-26-31-36-43(2)3/h8,19,25,27-28,32-33,38,43-45,48H,4-7,9-18,20-24,26,29-31,34-37,39-42H2,1-3H3,(H2,51,52,53)/b19-8-,28-25+,32-27-,38-33-/t44?,45-/m1/s1
• InChIKey: ANSLPJVBQUBIIS-OLLAMDBMSA-N
• XLogP: 13.13
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.16
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate?

The IUPAC name of [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate (CID 156971827) is [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate is CCCCC/C=C\C/C=C\CC(O)/C=C\C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate?

The InChIKey is ANSLPJVBQUBIIS-OLLAMDBMSA-N. The full InChI is InChI=1S/C47H85O9P/c1-4-5-6-7-8-19-23-27-32-37-44(48)38-33-28-25-30-35-40-47(50)56-45(42-55-57(51,52)53)41-54-46(49)39-34-29-24-21-18-16-14-12-10-9-11-13-15-17-20-22-26-31-36-43(2)3/h8,19,25,27-28,32-33,38,43-45,48H,4-7,9-18,20-24,26,29-31,34-37,39-42H2,1-3H3,(H2,51,52,53)/b19-8-,28-25+,32-27-,38-33-/t44?,45-/m1/s1.

What are the key properties of [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate?

[(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate has a molecular weight of 825.16 g/mol, XLogP of 13.13, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] 22-methyltricosanoate is sourced from PubChem (CID 156971827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).