[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate

C47H83O9P — CID 156969751

About [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate

[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate (PubChem CID 156969751) has the molecular formula C47H83O9P and a molecular weight of 823.15 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate
• PubChem CID: 156969751
• Molecular Formula: C47H83O9P
• Molecular Weight: 823.15 g/mol
• Exact Mass: 822.58
• IUPAC Name: [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate
• SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O
• InChI: InChI=1S/C47H83O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32-36-40-46(49)54-42-45(43-55-57(51,52)53)56-47(50)41-37-33-29-26-25-27-31-35-39-44(48)38-34-30-10-8-6-4-2/h14-15,26-27,29-31,34-35,39,44-45,48H,3-13,16-25,28,32-33,36-38,40-43H2,1-2H3,(H2,51,52,53)/b15-14-,29-26-,31-27-,34-30-,39-35+/t44-,45+/m0/s1
• InChIKey: KOKASQZOHGYGIF-SVICPJIFSA-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-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate (CID 156969751) is [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate is CCCCC/C=C\C[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate?

The InChIKey is KOKASQZOHGYGIF-SVICPJIFSA-N. The full InChI is InChI=1S/C47H83O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32-36-40-46(49)54-42-45(43-55-57(51,52)53)56-47(50)41-37-33-29-26-25-27-31-35-39-44(48)38-34-30-10-8-6-4-2/h14-15,26-27,29-31,34-35,39,44-45,48H,3-13,16-25,28,32-33,36-38,40-43H2,1-2H3,(H2,51,52,53)/b15-14-,29-26-,31-27-,34-30-,39-35+/t44-,45+/m0/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate?

[(2R)-2-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-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-[(5Z,8Z,10E,12S,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-phosphonooxypropyl] (Z)-tetracos-15-enoate is sourced from PubChem (CID 156969751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).