[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C48H78O14P2 — CID 156977409

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 156977409) has the molecular formula C48H78O14P2 and a molecular weight of 941.09 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 156977409
• Molecular Formula: C48H78O14P2
• Molecular Weight: 941.09 g/mol
• Exact Mass: 940.49
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (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)O[C@H](COC(=O)CCC/C=C\C/C=C\CC1OC1C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O
• InChI: InChI=1S/C48H78O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-25-30-34-38-48(51)61-44(42-60-64(55,56)59-40-43(49)39-58-63(52,53)54)41-57-47(50)37-33-29-26-23-24-28-32-36-46-45(62-46)35-31-27-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23,26-28,31-32,43-46,49H,3-4,6,8-10,13,16,19,22,24-25,29-30,33-42H2,1-2H3,(H,55,56)(H2,52,53,54)/b7-5-,12-11-,15-14-,18-17-,21-20-,26-23-,31-27-,32-28-/t43-,44+,45?,46?/m0/s1
• InChIKey: CDNLXDFNTRWNGW-KCNXRSHXSA-N
• XLogP: 11.10
• TPSA: 207.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.09
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	4
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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 156977409) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (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)O[C@H](COC(=O)CCC/C=C\C/C=C\CC1OC1C/C=C\CCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The InChIKey is CDNLXDFNTRWNGW-KCNXRSHXSA-N. The full InChI is InChI=1S/C48H78O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-25-30-34-38-48(51)61-44(42-60-64(55,56)59-40-43(49)39-58-63(52,53)54)41-57-47(50)37-33-29-26-23-24-28-32-36-46-45(62-46)35-31-27-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,23,26-28,31-32,43-46,49H,3-4,6,8-10,13,16,19,22,24-25,29-30,33-42H2,1-2H3,(H,55,56)(H2,52,53,54)/b7-5-,12-11-,15-14-,18-17-,21-20-,26-23-,31-27-,32-28-/t43-,44+,45?,46?/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 941.09 g/mol, XLogP of 11.10, 41 rotatable bonds, 4 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-[(5Z,8Z)-10-[3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoyl]oxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 156977409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).