[(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C52H87O14P — CID 156981166

About [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

[(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 156981166) has the molecular formula C52H87O14P and a molecular weight of 967.23 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• PubChem CID: 156981166
• Molecular Formula: C52H87O14P
• Molecular Weight: 967.23 g/mol
• Exact Mass: 966.58
• IUPAC Name: [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C52H87O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-36-40-46(55)65-44(42-64-67(61,62)66-52-50(59)48(57)47(56)49(58)51(52)60)41-63-45(54)39-35-31-27-25-24-26-30-34-38-43(53)37-33-29-10-8-6-4-2/h12-13,15-16,18-19,25-27,29-30,33-34,38,43-44,47-53,56-60H,3-11,14,17,20-24,28,31-32,35-37,39-42H2,1-2H3,(H,61,62)/b13-12-,16-15-,19-18-,27-25-,30-26-,33-29-,38-34+/t43-,44-,47?,48-,49+,50-,51-,52?/m1/s1
• InChIKey: WPMKDLWWARWXBK-CLSYRCIOSA-N
• XLogP: 9.42
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 40
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	967.23
LogP ≤ 5	9.42
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-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 156981166) is [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is CCCCC/C=C\C[C@@H](O)/C=C/C=C\C/C=C\CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC.

What is the InChIKey of [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The InChIKey is WPMKDLWWARWXBK-CLSYRCIOSA-N. The full InChI is InChI=1S/C52H87O14P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-28-32-36-40-46(55)65-44(42-64-67(61,62)66-52-50(59)48(57)47(56)49(58)51(52)60)41-63-45(54)39-35-31-27-25-24-26-30-34-38-43(53)37-33-29-10-8-6-4-2/h12-13,15-16,18-19,25-27,29-30,33-34,38,43-44,47-53,56-60H,3-11,14,17,20-24,28,31-32,35-37,39-42H2,1-2H3,(H,61,62)/b13-12-,16-15-,19-18-,27-25-,30-26-,33-29-,38-34+/t43-,44-,47?,48-,49+,50-,51-,52?/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

[(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 967.23 g/mol, XLogP of 9.42, 40 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,10E,12R,14Z)-12-hydroxyicosa-5,8,10,14-tetraenoyl]oxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 156981166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).