[(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

C51H83O14P — CID 156981254

About [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate

[(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (PubChem CID 156981254) has the molecular formula C51H83O14P and a molecular weight of 951.18 g/mol. Its IUPAC name is [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• PubChem CID: 156981254
• Molecular Formula: C51H83O14P
• Molecular Weight: 951.18 g/mol
• Exact Mass: 950.55
• IUPAC Name: [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C51H83O14P/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26-29-32-35-38-44(53)62-41-43(42-63-66(60,61)65-51-49(58)47(56)46(55)48(57)50(51)59)64-45(54)39-36-33-30-27-24-21-18-15-13-16-19-22-25-28-31-34-37-40-52/h3-4,6-7,9-10,12-14,16,18,21-22,25,27,30,43,46-52,55-59H,2,5,8,11,15,17,19-20,23-24,26,28-29,31-42H2,1H3,(H,60,61)/b4-3-,7-6-,10-9-,14-12-,16-13-,21-18-,25-22-,30-27-/t43-,46?,47-,48+,49-,50-,51?/m1/s1
• InChIKey: OXSKKNXXBYKOIG-GHXKOQBZSA-N
• XLogP: 8.81
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 39
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.18
LogP ≤ 5	8.81
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The IUPAC name of [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate (CID 156981254) is [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate.

What is the SMILES notation for [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The canonical SMILES for [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO.

What is the InChIKey of [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

The InChIKey is OXSKKNXXBYKOIG-GHXKOQBZSA-N. The full InChI is InChI=1S/C51H83O14P/c1-2-3-4-5-6-7-8-9-10-11-12-14-17-20-23-26-29-32-35-38-44(53)62-41-43(42-63-66(60,61)65-51-49(58)47(56)46(55)48(57)50(51)59)64-45(54)39-36-33-30-27-24-21-18-15-13-16-19-22-25-28-31-34-37-40-52/h3-4,6-7,9-10,12-14,16,18,21-22,25,27,30,43,46-52,55-59H,2,5,8,11,15,17,19-20,23-24,26,28-29,31-42H2,1H3,(H,60,61)/b4-3-,7-6-,10-9-,14-12-,16-13-,21-18-,25-22-,30-27-/t43-,46?,47-,48+,49-,50-,51?/m1/s1.

What are the key properties of [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate?

[(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate has a molecular weight of 951.18 g/mol, XLogP of 8.81, 39 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5Z,8Z,11Z,14Z)-20-hydroxyicosa-5,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z,19Z)-docosa-10,13,16,19-tetraenoate is sourced from PubChem (CID 156981254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).