[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

C43H71O9P — CID 156968398

About [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156968398) has the molecular formula C43H71O9P and a molecular weight of 763.01 g/mol. Its IUPAC name is [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156968398
• Molecular Formula: C43H71O9P
• Molecular Weight: 763.01 g/mol
• Exact Mass: 762.48
• IUPAC Name: [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC)COP(=O)(O)O
• InChI: InChI=1S/C43H71O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-37-43(46)52-41(39-51-53(47,48)49)38-50-42(45)36-32-29-26-23-20-18-17-19-22-25-28-31-35-40(44)34-6-4-2/h9-10,12-13,15-18,22-23,25-26,31,35,40-41,44H,3-8,11,14,19-21,24,27-30,32-34,36-39H2,1-2H3,(H2,47,48,49)/b10-9-,13-12-,16-15-,18-17-,25-22-,26-23-,35-31-/t40-,41+/m0/s1
• InChIKey: MDKSVUPOPDGABE-HNNDSIHASA-N
• XLogP: 11.04
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.01
LogP ≤ 5	11.04
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)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate (CID 156968398) is [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@@H](O)CCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is MDKSVUPOPDGABE-HNNDSIHASA-N. The full InChI is InChI=1S/C43H71O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-21-24-27-30-33-37-43(46)52-41(39-51-53(47,48)49)38-50-42(45)36-32-29-26-23-20-18-17-19-22-25-28-31-35-40(44)34-6-4-2/h9-10,12-13,15-18,22-23,25-26,31,35,40-41,44H,3-8,11,14,19-21,24,27-30,32-34,36-39H2,1-2H3,(H2,47,48,49)/b10-9-,13-12-,16-15-,18-17-,25-22-,26-23-,35-31-/t40-,41+/m0/s1.

What are the key properties of [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 763.01 g/mol, XLogP of 11.04, 35 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16S)-16-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156968398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).