[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

C41H69O9P — CID 156967098

About [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate

[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (PubChem CID 156967098) has the molecular formula C41H69O9P and a molecular weight of 736.97 g/mol. Its IUPAC name is [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• PubChem CID: 156967098
• Molecular Formula: C41H69O9P
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.47
• IUPAC Name: [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate
• SMILES: CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C41H69O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-23-27-31-35-41(44)50-39(37-49-51(45,46)47)36-48-40(43)34-30-26-22-20-19-21-25-29-33-38(42)32-28-24-10-8-6-4-2/h6,8,12-13,20-22,24-25,28-29,33,38-39,42H,3-5,7,9-11,14-19,23,26-27,30-32,34-37H2,1-2H3,(H2,45,46,47)/b8-6-,13-12-,22-20-,25-21-,28-24-,33-29+/t38?,39-/m1/s1
• InChIKey: TVGAGZVFQZQSGM-KFMNVLKFSA-N
• XLogP: 10.48
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 34
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.97
LogP ≤ 5	10.48
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-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The IUPAC name of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate (CID 156967098) is [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate.

What is the SMILES notation for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The canonical SMILES for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is CC/C=C\C/C=C\CC(O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

The InChIKey is TVGAGZVFQZQSGM-KFMNVLKFSA-N. The full InChI is InChI=1S/C41H69O9P/c1-3-5-7-9-11-12-13-14-15-16-17-18-23-27-31-35-41(44)50-39(37-49-51(45,46)47)36-48-40(43)34-30-26-22-20-19-21-25-29-33-38(42)32-28-24-10-8-6-4-2/h6,8,12-13,20-22,24-25,28-29,33,38-39,42H,3-5,7,9-11,14-19,23,26-27,30-32,34-37H2,1-2H3,(H2,45,46,47)/b8-6-,13-12-,22-20-,25-21-,28-24-,33-29+/t38?,39-/m1/s1.

What are the key properties of [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate?

[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate has a molecular weight of 736.97 g/mol, XLogP of 10.48, 34 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,10E,14Z,17Z)-12-hydroxyicosa-5,8,10,14,17-pentaenoate is sourced from PubChem (CID 156967098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).