[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

C52H88O17P2 — CID 156983641

About [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate

[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (PubChem CID 156983641) has the molecular formula C52H88O17P2 and a molecular weight of 1047.21 g/mol. Its IUPAC name is [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• PubChem CID: 156983641
• Molecular Formula: C52H88O17P2
• Molecular Weight: 1047.21 g/mol
• Exact Mass: 1046.55
• IUPAC Name: [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O
• InChI: InChI=1S/C52H88O17P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39-45(54)65-41-44(42-66-71(63,64)69-52-49(58)47(56)48(57)51(50(52)59)68-70(60,61)62)67-46(55)40-36-38-43(53)37-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12-15,18-19,21-22,24,26,30,32,34,37,43-44,47-53,56-59H,3-11,16-17,20,23,25,27-29,31,33,35-36,38-42H2,1-2H3,(H,63,64)(H2,60,61,62)/b14-12-,15-13-,19-18-,22-21-,26-24-,32-30-,37-34+/t43-,44+,47?,48?,49?,50?,51+,52-/m0/s1
• InChIKey: AETWUMSTDWRTAN-AKACKMEHSA-N
• XLogP: 9.54
• TPSA: 276.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 42
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1047.21
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The IUPAC name of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate (CID 156983641) is [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate.

What is the SMILES notation for [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The canonical SMILES for [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)O[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O.

What is the InChIKey of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

The InChIKey is AETWUMSTDWRTAN-AKACKMEHSA-N. The full InChI is InChI=1S/C52H88O17P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-39-45(54)65-41-44(42-66-71(63,64)69-52-49(58)47(56)48(57)51(50(52)59)68-70(60,61)62)67-46(55)40-36-38-43(53)37-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12-15,18-19,21-22,24,26,30,32,34,37,43-44,47-53,56-59H,3-11,16-17,20,23,25,27-29,31,33,35-36,38-42H2,1-2H3,(H,63,64)(H2,60,61,62)/b14-12-,15-13-,19-18-,22-21-,26-24-,32-30-,37-34+/t43-,44+,47?,48?,49?,50?,51+,52-/m0/s1.

What are the key properties of [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate?

[(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate has a molecular weight of 1047.21 g/mol, XLogP of 9.54, 42 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(5R,6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (10Z,13Z,16Z)-tricosa-10,13,16-trienoate is sourced from PubChem (CID 156983641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).