[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C41H69O9P — CID 156967198

About [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 156967198) has the molecular formula C41H69O9P and a molecular weight of 736.97 g/mol. Its IUPAC name is [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 156967198
• Molecular Formula: C41H69O9P
• Molecular Weight: 736.97 g/mol
• Exact Mass: 736.47
• IUPAC Name: [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)(O)O
• InChI: InChI=1S/C41H69O9P/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-41(44)50-39(37-49-51(45,46)47)36-48-40(43)34-31-28-25-22-19-16-14-13-15-18-21-24-27-30-33-38(42)4-2/h11-12,14-16,18,22,24-25,27,30,33,38-39,42H,3-10,13,17,19-21,23,26,28-29,31-32,34-37H2,1-2H3,(H2,45,46,47)/b12-11-,16-14-,18-15-,25-22-,27-24-,33-30+/t38-,39+/m0/s1
• InChIKey: PHMTZKYTNDYMFX-HDLGTVTASA-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-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 156967198) is [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CC)COP(=O)(O)O.

What is the InChIKey of [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is PHMTZKYTNDYMFX-HDLGTVTASA-N. The full InChI is InChI=1S/C41H69O9P/c1-3-5-6-7-8-9-10-11-12-17-20-23-26-29-32-35-41(44)50-39(37-49-51(45,46)47)36-48-40(43)34-31-28-25-22-19-16-14-13-15-18-21-24-27-30-33-38(42)4-2/h11-12,14-16,18,22,24-25,27,30,33,38-39,42H,3-10,13,17,19-21,23,26,28-29,31-32,34-37H2,1-2H3,(H2,45,46,47)/b12-11-,16-14-,18-15-,25-22-,27-24-,33-30+/t38-,39+/m0/s1.

What are the key properties of [(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2R)-2-[(Z)-octadec-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-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-9-enoyl]oxy-3-phosphonooxypropyl] (5Z,8Z,11Z,14Z,16E,18S)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 156967198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).