[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate

C46H78O14P2 — CID 156977466

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

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (PubChem CID 156977466) has the molecular formula C46H78O14P2 and a molecular weight of 917.06 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
• PubChem CID: 156977466
• Molecular Formula: C46H78O14P2
• Molecular Weight: 917.06 g/mol
• Exact Mass: 916.49
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (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)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCC1OC1C/C=C\CCCCC
• InChI: InChI=1S/C46H78O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-45(48)55-39-42(40-58-62(53,54)57-38-41(47)37-56-61(50,51)52)59-46(49)36-32-28-24-26-30-34-44-43(60-44)33-29-25-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,25,29,41-44,47H,3-4,6,8-10,13,16,19,22-24,26-28,30-40H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,12-11-,15-14-,18-17-,21-20-,29-25-/t41-,42+,43?,44?/m0/s1
• InChIKey: IQEMEZQLSPVQGW-INDROSSXSA-N
• XLogP: 10.77
• TPSA: 207.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.06
LogP ≤ 5	10.77
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)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate (CID 156977466) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate.

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

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (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)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCC1OC1C/C=C\CCCCC.

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

The InChIKey is IQEMEZQLSPVQGW-INDROSSXSA-N. The full InChI is InChI=1S/C46H78O14P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-27-31-35-45(48)55-39-42(40-58-62(53,54)57-38-41(47)37-56-61(50,51)52)59-46(49)36-32-28-24-26-30-34-44-43(60-44)33-29-25-10-8-6-4-2/h5,7,11-12,14-15,17-18,20-21,25,29,41-44,47H,3-4,6,8-10,13,16,19,22-24,26-28,30-40H2,1-2H3,(H,53,54)(H2,50,51,52)/b7-5-,12-11-,15-14-,18-17-,21-20-,29-25-/t41-,42+,43?,44?/m0/s1.

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

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate has a molecular weight of 917.06 g/mol, XLogP of 10.77, 41 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-[8-[3-[(Z)-oct-2-enyl]oxiran-2-yl]octanoyloxy]propyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate is sourced from PubChem (CID 156977466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).