[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

C44H75O11P — CID 156972279

About [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (PubChem CID 156972279) has the molecular formula C44H75O11P and a molecular weight of 811.05 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• PubChem CID: 156972279
• Molecular Formula: C44H75O11P
• Molecular Weight: 811.05 g/mol
• Exact Mass: 810.50
• IUPAC Name: [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate
• SMILES: CCCCCC/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\C=C\[C@H](O)CC
• InChI: InChI=1S/C44H75O11P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-40(46)4-2/h9-10,14-15,17-18,23-24,26-27,30,33,40-42,45-47H,3-8,11-13,16,19-22,25,28-29,31-32,34-39H2,1-2H3,(H,50,51)/b10-9-,17-14-,18-15-,26-23-,27-24-,33-30+/t40-,41+,42-/m1/s1
• InChIKey: PDPAIXUSHXQAIS-AXRMRRQWSA-N
• XLogP: 9.86
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.05
LogP ≤ 5	9.86
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The IUPAC name of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate (CID 156972279) is [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate.

What is the SMILES notation for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The canonical SMILES for [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is CCCCCC/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\C=C\[C@H](O)CC.

What is the InChIKey of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

The InChIKey is PDPAIXUSHXQAIS-AXRMRRQWSA-N. The full InChI is InChI=1S/C44H75O11P/c1-3-5-6-7-8-9-10-11-12-16-19-22-25-28-31-34-43(48)52-38-42(39-54-56(50,51)53-37-41(47)36-45)55-44(49)35-32-29-26-23-20-17-14-13-15-18-21-24-27-30-33-40(46)4-2/h9-10,14-15,17-18,23-24,26-27,30,33,40-42,45-47H,3-8,11-13,16,19-22,25,28-29,31-32,34-39H2,1-2H3,(H,50,51)/b10-9-,17-14-,18-15-,26-23-,27-24-,33-30+/t40-,41+,42-/m1/s1.

What are the key properties of [(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate?

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate has a molecular weight of 811.05 g/mol, XLogP of 9.86, 38 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)-octadec-11-enoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,16E,18R)-18-hydroxyicosa-5,8,11,14,16-pentaenoate is sourced from PubChem (CID 156972279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).