[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

C53H92NO7P — CID 138306287

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 138306287) has the molecular formula C53H92NO7P and a molecular weight of 886.29 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 138306287
• Molecular Formula: C53H92NO7P
• Molecular Weight: 886.29 g/mol
• Exact Mass: 885.66
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C53H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54)50-58-48-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,29,33,35,39,41,52H,3-5,7,9-11,13,16,19,22,25-28,30-32,34,36-38,40,42-51,54H2,1-2H3,(H,56,57)/b8-6-,14-12-,17-15-,20-18-,23-21-,29-24-,35-33-,41-39-
• InChIKey: YMPSFGPFEVMSHV-AGEQHCOWSA-N
• XLogP: 15.42
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.29
LogP ≤ 5	15.42
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'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 138306287) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is YMPSFGPFEVMSHV-AGEQHCOWSA-N. The full InChI is InChI=1S/C53H92NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54)50-58-48-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,23-24,29,33,35,39,41,52H,3-5,7,9-11,13,16,19,22,25-28,30-32,34,36-38,40,42-51,54H2,1-2H3,(H,56,57)/b8-6-,14-12-,17-15-,20-18-,23-21-,29-24-,35-33-,41-39-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 886.29 g/mol, XLogP of 15.42, 46 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoxy]propan-2-yl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 138306287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).