[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C43H73O8P — CID 52929044

About [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 52929044) has the molecular formula C43H73O8P and a molecular weight of 749.02 g/mol. Its IUPAC name is [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 52929044
• Molecular Formula: C43H73O8P
• Molecular Weight: 749.02 g/mol
• Exact Mass: 748.50
• IUPAC Name: [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,27,29,41H,3-5,7,9-10,15-16,20-22,24-26,28,30-40H2,1-2H3,(H2,46,47,48)/b8-6-,13-11-,14-12-,19-17-,23-18-,29-27-/t41-/m1/s1
• InChIKey: ATCLUEPEJCGHAJ-XZWWLZSZSA-N
• XLogP: 12.29
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.02
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 52929044) is [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is ATCLUEPEJCGHAJ-XZWWLZSZSA-N. The full InChI is InChI=1S/C43H73O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(45)51-41(40-50-52(46,47)48)39-49-42(44)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,23,27,29,41H,3-5,7,9-10,15-16,20-22,24-26,28,30-40H2,1-2H3,(H2,46,47,48)/b8-6-,13-11-,14-12-,19-17-,23-18-,29-27-/t41-/m1/s1.

What are the key properties of [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 749.02 g/mol, XLogP of 12.29, 36 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 52929044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).