[(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate

C47H85O9P — CID 156971814

About [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate

[(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate (PubChem CID 156971814) has the molecular formula C47H85O9P and a molecular weight of 825.16 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate
• PubChem CID: 156971814
• Molecular Formula: C47H85O9P
• Molecular Weight: 825.16 g/mol
• Exact Mass: 824.59
• IUPAC Name: [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)COP(=O)(O)O
• InChI: InChI=1S/C47H85O9P/c1-43(2)37-33-29-25-21-17-13-9-6-4-5-7-11-16-20-24-28-32-36-40-47(50)56-45(42-55-57(51,52)53)41-54-46(49)39-35-31-27-23-19-15-12-8-10-14-18-22-26-30-34-38-44(3)48/h10,12,14-15,22-23,26-27,43-45,48H,4-9,11,13,16-21,24-25,28-42H2,1-3H3,(H2,51,52,53)/b14-10-,15-12-,26-22-,27-23-/t44-,45-/m1/s1
• InChIKey: ACTDORYYJLDQNA-VYZYFIFXSA-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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate (CID 156971814) is [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCC[C@@H](C)O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate?

The InChIKey is ACTDORYYJLDQNA-VYZYFIFXSA-N. The full InChI is InChI=1S/C47H85O9P/c1-43(2)37-33-29-25-21-17-13-9-6-4-5-7-11-16-20-24-28-32-36-40-47(50)56-45(42-55-57(51,52)53)41-54-46(49)39-35-31-27-23-19-15-12-8-10-14-18-22-26-30-34-38-44(3)48/h10,12,14-15,22-23,26-27,43-45,48H,4-9,11,13,16-21,24-25,28-42H2,1-3H3,(H2,51,52,53)/b14-10-,15-12-,26-22-,27-23-/t44-,45-/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate?

[(2R)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 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)-1-[(5Z,8Z,11Z,14Z,19R)-19-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 156971814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).