[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

C46H81O11P — CID 156972847

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (PubChem CID 156972847) has the molecular formula C46H81O11P and a molecular weight of 841.12 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• PubChem CID: 156972847
• Molecular Formula: C46H81O11P
• Molecular Weight: 841.12 g/mol
• Exact Mass: 840.55
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C46H81O11P/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-33-36-45(50)54-41-44(42-56-58(52,53)55-40-43(49)39-48)57-46(51)37-34-31-28-25-22-19-16-13-11-14-17-20-23-26-29-32-35-38-47/h9-11,14,16,19-20,23,25,28,43-44,47-49H,2-8,12-13,15,17-18,21-22,24,26-27,29-42H2,1H3,(H,52,53)/b10-9-,14-11-,19-16-,23-20-,28-25-/t43-,44+/m0/s1
• InChIKey: YQMNWZMGUDQKSD-LPMUDVNNSA-N
• XLogP: 10.86
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.12
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	4
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate (CID 156972847) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

The InChIKey is YQMNWZMGUDQKSD-LPMUDVNNSA-N. The full InChI is InChI=1S/C46H81O11P/c1-2-3-4-5-6-7-8-9-10-12-15-18-21-24-27-30-33-36-45(50)54-41-44(42-56-58(52,53)55-40-43(49)39-48)57-46(51)37-34-31-28-25-22-19-16-13-11-14-17-20-23-26-29-32-35-38-47/h9-11,14,16,19-20,23,25,28,43-44,47-49H,2-8,12-13,15,17-18,21-22,24,26-27,29-42H2,1H3,(H,52,53)/b10-9-,14-11-,19-16-,23-20-,28-25-/t43-,44+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate has a molecular weight of 841.12 g/mol, XLogP of 10.86, 42 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 156972847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).