[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

C46H77O11P — CID 156973171

About [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (PubChem CID 156973171) has the molecular formula C46H77O11P and a molecular weight of 837.08 g/mol. Its IUPAC name is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• PubChem CID: 156973171
• Molecular Formula: C46H77O11P
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.52
• IUPAC Name: [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCCC)COP(=O)(O)OC[C@@H](O)CO
• InChI: InChI=1S/C46H77O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-23-26-29-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-28-25-22-20-17-18-21-24-27-31-35-42(48)34-30-6-4-2/h9-10,12-13,15-18,22,24-25,27,31,35,42-44,47-49H,3-8,11,14,19-21,23,26,28-30,32-34,36-41H2,1-2H3,(H,52,53)/b10-9-,13-12-,16-15-,18-17-,25-22-,27-24-,35-31+/t42-,43+,44-/m1/s1
• InChIKey: QXJAMHDXINSODE-YLZXQNCKSA-N
• XLogP: 10.41
• TPSA: 169.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	10.41
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)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The IUPAC name of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate (CID 156973171) is [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate.

What is the SMILES notation for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The canonical SMILES for [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)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)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

The InChIKey is QXJAMHDXINSODE-YLZXQNCKSA-N. The full InChI is InChI=1S/C46H77O11P/c1-3-5-7-8-9-10-11-12-13-14-15-16-19-23-26-29-33-37-46(51)57-44(41-56-58(52,53)55-39-43(49)38-47)40-54-45(50)36-32-28-25-22-20-17-18-21-24-27-31-35-42(48)34-30-6-4-2/h9-10,12-13,15-18,22,24-25,27,31,35,42-44,47-49H,3-8,11,14,19-21,23,26,28-30,32-34,36-41H2,1-2H3,(H,52,53)/b10-9-,13-12-,16-15-,18-17-,25-22-,27-24-,35-31+/t42-,43+,44-/m1/s1.

What are the key properties of [(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate?

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate has a molecular weight of 837.08 g/mol, XLogP of 10.41, 39 rotatable bonds, 4 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)-icosa-8,11,14-trienoyl]oxypropyl] (5Z,8Z,11Z,13E,15R)-15-hydroxyicosa-5,8,11,13-tetraenoate is sourced from PubChem (CID 156973171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).