[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate

C47H83O9P — CID 156969739

About [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate

[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate (PubChem CID 156969739) has the molecular formula C47H83O9P and a molecular weight of 823.15 g/mol. Its IUPAC name is [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 156969739
• Molecular Formula: C47H83O9P
• Molecular Weight: 823.15 g/mol
• Exact Mass: 822.58
• IUPAC Name: [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H83O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40-46(49)54-42-45(43-55-57(51,52)53)56-47(50)41-37-39-44(48)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,17-18,25,27,31,33,35,38,44-45,48H,3-11,13,15-16,19-24,26,28-30,32,34,36-37,39-43H2,1-2H3,(H2,51,52,53)/b14-12-,18-17-,27-25-,33-31-,38-35+/t44-,45+/m0/s1
• InChIKey: RGGKWVISBNIDIK-MHKXUSRUSA-N
• XLogP: 13.05
• 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	823.15
LogP ≤ 5	13.05
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-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate (CID 156969739) is [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is RGGKWVISBNIDIK-MHKXUSRUSA-N. The full InChI is InChI=1S/C47H83O9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40-46(49)54-42-45(43-55-57(51,52)53)56-47(50)41-37-39-44(48)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h12,14,17-18,25,27,31,33,35,38,44-45,48H,3-11,13,15-16,19-24,26,28-30,32,34,36-37,39-43H2,1-2H3,(H2,51,52,53)/b14-12-,18-17-,27-25-,33-31-,38-35+/t44-,45+/m0/s1.

What are the key properties of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate?

[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate has a molecular weight of 823.15 g/mol, XLogP of 13.05, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156969739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).