[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

C46H84O14P2 — CID 156976677

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (PubChem CID 156976677) has the molecular formula C46H84O14P2 and a molecular weight of 923.11 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• PubChem CID: 156976677
• Molecular Formula: C46H84O14P2
• Molecular Weight: 923.11 g/mol
• Exact Mass: 922.53
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C46H84O14P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-45(49)56-40-44(41-59-62(54,55)58-39-43(48)38-57-61(51,52)53)60-46(50)37-33-35-42(47)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,21,23,27,29,31,34,42-44,47-48H,3-16,19-20,22,24-26,28,30,32-33,35-41H2,1-2H3,(H,54,55)(H2,51,52,53)/b18-17-,23-21+,29-27+,34-31+/t42?,43-,44+/m0/s1
• InChIKey: DNNRKLAAXOHLRG-VRKSJQPCSA-N
• XLogP: 11.20
• TPSA: 215.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.11
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate (CID 156976677) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCC(O)/C=C/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

The InChIKey is DNNRKLAAXOHLRG-VRKSJQPCSA-N. The full InChI is InChI=1S/C46H84O14P2/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-36-45(49)56-40-44(41-59-62(54,55)58-39-43(48)38-57-61(51,52)53)60-46(50)37-33-35-42(47)34-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h17-18,21,23,27,29,31,34,42-44,47-48H,3-16,19-20,22,24-26,28,30,32-33,35-41H2,1-2H3,(H,54,55)(H2,51,52,53)/b18-17-,23-21+,29-27+,34-31+/t42?,43-,44+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate has a molecular weight of 923.11 g/mol, XLogP of 11.20, 44 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(Z)-icos-11-enoyl]oxypropan-2-yl] (6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoate is sourced from PubChem (CID 156976677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).