[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

C45H78NO7P — CID 53479940

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 53479940) has the molecular formula C45H78NO7P and a molecular weight of 776.09 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 53479940
• Molecular Formula: C45H78NO7P
• Molecular Weight: 776.09 g/mol
• Exact Mass: 775.55
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C\CCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,26,28,32,34,37,40,44H,3-10,12,15,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,16-14-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
• InChIKey: CDUOVOWUHCCKIY-RCWWZEBWSA-N
• XLogP: 12.87
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.09
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate (CID 53479940) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COP(=O)(O)OCCN)O/C=C\CCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is CDUOVOWUHCCKIY-RCWWZEBWSA-N. The full InChI is InChI=1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)51-42-44(43-53-54(48,49)52-41-39-46)50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,26,28,32,34,37,40,44H,3-10,12,15,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/b13-11-,16-14-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 776.09 g/mol, XLogP of 12.87, 39 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1Z,11Z)-octadeca-1,11-dienoxy]propyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 53479940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).