[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

C50H90NO7P — CID 164503291

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (PubChem CID 164503291) has the molecular formula C50H90NO7P and a molecular weight of 848.24 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• PubChem CID: 164503291
• Molecular Formula: C50H90NO7P
• Molecular Weight: 848.24 g/mol
• Exact Mass: 847.65
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC
• InChI: InChI=1S/C50H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51)58-50(52)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,49H,3-4,6,8-10,12,15,18,21,25-48,51H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-
• InChIKey: ZLTMHGVWRZRLJA-TZMOUAQLSA-N
• XLogP: 14.70
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.24
LogP ≤ 5	14.70
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-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate (CID 164503291) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCCC.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

The InChIKey is ZLTMHGVWRZRLJA-TZMOUAQLSA-N. The full InChI is InChI=1S/C50H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-45-55-47-49(48-57-59(53,54)56-46-44-51)58-50(52)43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,49H,3-4,6,8-10,12,15,18,21,25-48,51H2,1-2H3,(H,53,54)/b7-5-,13-11-,16-14-,19-17-,22-20-,24-23-.

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate has a molecular weight of 848.24 g/mol, XLogP of 14.70, 45 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-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]propan-2-yl] (11Z,14Z)-henicosa-11,14-dienoate is sourced from PubChem (CID 164503291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).