[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

C46H73O11P — CID 156973409

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (PubChem CID 156973409) has the molecular formula C46H73O11P and a molecular weight of 833.05 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• PubChem CID: 156973409
• Molecular Formula: C46H73O11P
• Molecular Weight: 833.05 g/mol
• Exact Mass: 832.49
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H73O11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)37-33-35-42(48)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-23,27,29,31,34,43-44,47,49H,3-4,6,8-10,15-16,19,24-26,28,30,32-33,35-41H2,1-2H3,(H,52,53)/b7-5-,13-11-,14-12-,18-17-,22-20-,23-21-,29-27-,34-31+/t43-,44+/m0/s1
• InChIKey: PEGYQEXFPNIXQN-UGCIXSAYSA-N
• XLogP: 10.40
• TPSA: 165.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.05
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate (CID 156973409) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCC(=O)/C=C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)CO.

What is the InChIKey of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

The InChIKey is PEGYQEXFPNIXQN-UGCIXSAYSA-N. The full InChI is InChI=1S/C46H73O11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)37-33-35-42(48)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11-14,17-18,20-23,27,29,31,34,43-44,47,49H,3-4,6,8-10,15-16,19,24-26,28,30,32-33,35-41H2,1-2H3,(H,52,53)/b7-5-,13-11-,14-12-,18-17-,22-20-,23-21-,29-27-,34-31+/t43-,44+/m0/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate has a molecular weight of 833.05 g/mol, XLogP of 10.40, 38 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] (6E,8Z,11Z,14Z)-5-oxoicosa-6,8,11,14-tetraenoate is sourced from PubChem (CID 156973409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).