[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

C45H73O9P — CID 156969211

About [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate

[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (PubChem CID 156969211) has the molecular formula C45H73O9P and a molecular weight of 789.04 g/mol. Its IUPAC name is [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 156969211
• Molecular Formula: C45H73O9P
• Molecular Weight: 789.04 g/mol
• Exact Mass: 788.50
• IUPAC Name: [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)COP(=O)(O)O
• InChI: InChI=1S/C45H73O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-34-38-45(47)53-41(40-52-55(48,49)50)39-51-44(46)37-33-29-26-23-21-20-22-25-28-32-36-43-42(54-43)35-31-6-4-2/h9-10,12-13,15-16,18-20,22-23,26,28,32,41-43H,3-8,11,14,17,21,24-25,27,29-31,33-40H2,1-2H3,(H2,48,49,50)/b10-9-,13-12-,16-15-,19-18-,22-20-,26-23-,32-28-/t41-,42?,43?/m1/s1
• InChIKey: BDYBANJCUBALGQ-FMIJESEUSA-N
• XLogP: 11.83
• TPSA: 131.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.04
LogP ≤ 5	11.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate (CID 156969211) is [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate.

What is the SMILES notation for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The canonical SMILES for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CC1OC1CCCCC)COP(=O)(O)O.

What is the InChIKey of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

The InChIKey is BDYBANJCUBALGQ-FMIJESEUSA-N. The full InChI is InChI=1S/C45H73O9P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-24-27-30-34-38-45(47)53-41(40-52-55(48,49)50)39-51-44(46)37-33-29-26-23-21-20-22-25-28-32-36-43-42(54-43)35-31-6-4-2/h9-10,12-13,15-16,18-20,22-23,26,28,32,41-43H,3-8,11,14,17,21,24-25,27,29-31,33-40H2,1-2H3,(H2,48,49,50)/b10-9-,13-12-,16-15-,19-18-,22-20-,26-23-,32-28-/t41-,42?,43?/m1/s1.

What are the key properties of [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate?

[(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate has a molecular weight of 789.04 g/mol, XLogP of 11.83, 36 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(5Z,8Z,11Z)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoyl]oxy-3-phosphonooxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 156969211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).