[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C51H84O17P2 — CID 156984149

About [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 156984149) has the molecular formula C51H84O17P2 and a molecular weight of 1031.16 g/mol. Its IUPAC name is [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 156984149
• Molecular Formula: C51H84O17P2
• Molecular Weight: 1031.16 g/mol
• Exact Mass: 1030.52
• IUPAC Name: [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C51H84O17P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-44(53)64-40-43(41-65-70(62,63)68-51-48(57)46(55)47(56)50(49(51)58)67-69(59,60)61)66-45(54)39-35-37-42(52)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-26,29,31,33,36,42-43,46-52,55-58H,3-4,6,8-10,12,14-16,19,22,27-28,30,32,34-35,37-41H2,1-2H3,(H,62,63)(H2,59,60,61)/b7-5-,13-11-,18-17-,21-20-,25-23+,26-24-,31-29+,36-33+/t42?,43-,46?,47?,48?,49?,50-,51+/m1/s1
• InChIKey: XDRVFGHVJFVIQK-GMWAKDSVSA-N
• XLogP: 8.92
• TPSA: 276.27 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.16
LogP ≤ 5	8.92
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-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 156984149) is [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is XDRVFGHVJFVIQK-GMWAKDSVSA-N. The full InChI is InChI=1S/C51H84O17P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-38-44(53)64-40-43(41-65-70(62,63)68-51-48(57)46(55)47(56)50(49(51)58)67-69(59,60)61)66-45(54)39-35-37-42(52)36-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23-26,29,31,33,36,42-43,46-52,55-58H,3-4,6,8-10,12,14-16,19,22,27-28,30,32,34-35,37-41H2,1-2H3,(H,62,63)(H2,59,60,61)/b7-5-,13-11-,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)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 1031.16 g/mol, XLogP of 8.92, 40 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 156984149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).