[(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C51H79O14P — CID 156981688

About [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 156981688) has the molecular formula C51H79O14P and a molecular weight of 947.15 g/mol. Its IUPAC name is [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 156981688
• Molecular Formula: C51H79O14P
• Molecular Weight: 947.15 g/mol
• Exact Mass: 946.52
• IUPAC Name: [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C51H79O14P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-35-39-45(54)64-43(41-63-66(60,61)65-51-49(58)47(56)46(55)48(57)50(51)59)40-62-44(53)38-34-31-27-29-33-37-42(52)36-32-28-25-23-12-10-8-6-4-2/h5,7,11-13,15-16,18-19,21-23,26-30,32-33,37,42-43,46-52,55-59H,3-4,6,8-10,14,17,20,24-25,31,34-36,38-41H2,1-2H3,(H,60,61)/b7-5-,13-11-,16-15-,19-18-,22-21-,23-12-,29-27+,30-26-,32-28-,37-33-/t42?,43-,46?,47-,48+,49-,50-,51?/m1/s1
• InChIKey: BQQGYVVHUPSJEN-WTRGVELGSA-N
• XLogP: 8.36
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 36
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	947.15
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 156981688) is [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C/C=C\C(O)C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is BQQGYVVHUPSJEN-WTRGVELGSA-N. The full InChI is InChI=1S/C51H79O14P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-30-35-39-45(54)64-43(41-63-66(60,61)65-51-49(58)47(56)46(55)48(57)50(51)59)40-62-44(53)38-34-31-27-29-33-37-42(52)36-32-28-25-23-12-10-8-6-4-2/h5,7,11-13,15-16,18-19,21-23,26-30,32-33,37,42-43,46-52,55-59H,3-4,6,8-10,14,17,20,24-25,31,34-36,38-41H2,1-2H3,(H,60,61)/b7-5-,13-11-,16-15-,19-18-,22-21-,23-12-,29-27+,30-26-,32-28-,37-33-/t42?,43-,46?,47-,48+,49-,50-,51?/m1/s1.

What are the key properties of [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 947.15 g/mol, XLogP of 8.36, 36 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5E,7Z,11Z,14Z)-9-hydroxyicosa-5,7,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 156981688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).