[(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

C41H67O9P — CID 156968680

About [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

[(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (PubChem CID 156968680) has the molecular formula C41H67O9P and a molecular weight of 734.95 g/mol. Its IUPAC name is [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• PubChem CID: 156968680
• Molecular Formula: C41H67O9P
• Molecular Weight: 734.95 g/mol
• Exact Mass: 734.45
• IUPAC Name: [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC(O)/C=C/C=C/C/C=C/CC)COP(=O)(O)O
• InChI: InChI=1S/C41H67O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-41(44)50-39(37-49-51(45,46)47)36-48-40(43)34-30-27-23-25-29-33-38(42)32-28-24-21-10-8-6-4-2/h5-8,11-12,14-15,17-18,21,24,28,32,38-39,42H,3-4,9-10,13,16,19-20,22-23,25-27,29-31,33-37H2,1-2H3,(H2,45,46,47)/b7-5-,8-6+,12-11-,15-14-,18-17-,24-21+,32-28+/t38?,39-/m1/s1
• InChIKey: KNLYUAQLEPFEDQ-KUSOTZJCSA-N
• XLogP: 10.26
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.95
LogP ≤ 5	10.26
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)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The IUPAC name of [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate (CID 156968680) is [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate.

What is the SMILES notation for [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The canonical SMILES for [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC(O)/C=C/C=C/C/C=C/CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

The InChIKey is KNLYUAQLEPFEDQ-KUSOTZJCSA-N. The full InChI is InChI=1S/C41H67O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-26-31-35-41(44)50-39(37-49-51(45,46)47)36-48-40(43)34-30-27-23-25-29-33-38(42)32-28-24-21-10-8-6-4-2/h5-8,11-12,14-15,17-18,21,24,28,32,38-39,42H,3-4,9-10,13,16,19-20,22-23,25-27,29-31,33-37H2,1-2H3,(H2,45,46,47)/b7-5-,8-6+,12-11-,15-14-,18-17-,24-21+,32-28+/t38?,39-/m1/s1.

What are the key properties of [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate?

[(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate has a molecular weight of 734.95 g/mol, XLogP of 10.26, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoyl]oxy-3-phosphonooxypropan-2-yl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate is sourced from PubChem (CID 156968680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).