[(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C51H85O14P — CID 156981452

About [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 156981452) has the molecular formula C51H85O14P and a molecular weight of 953.20 g/mol. Its IUPAC name is [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 156981452
• Molecular Formula: C51H85O14P
• Molecular Weight: 953.20 g/mol
• Exact Mass: 952.57
• IUPAC Name: [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C51H85O14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-45(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)39-35-37-42(52)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23-26,29,31,33,36,42-43,46-52,55-59H,3-10,12,14-16,19,22,27-28,30,32,34-35,37-41H2,1-2H3,(H,60,61)/b13-11-,18-17-,21-20-,25-23+,26-24-,31-29+,36-33+/t42?,43-,46?,47-,48+,49-,50-,51?/m1/s1
• InChIKey: QOECCIFDPLPNDW-NCQFXQJJSA-N
• XLogP: 9.03
• 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	953.20
LogP ≤ 5	9.03
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-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 156981452) is [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC)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-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is QOECCIFDPLPNDW-NCQFXQJJSA-N. The full InChI is InChI=1S/C51H85O14P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-45(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)39-35-37-42(52)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23-26,29,31,33,36,42-43,46-52,55-59H,3-10,12,14-16,19,22,27-28,30,32,34-35,37-41H2,1-2H3,(H,60,61)/b13-11-,18-17-,21-20-,25-23+,26-24-,31-29+,36-33+/t42?,43-,46?,47-,48+,49-,50-,51?/m1/s1.

What are the key properties of [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 953.20 g/mol, XLogP of 9.03, 39 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 156981452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).