[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate

C45H80NO7P — CID 132993456

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate (PubChem CID 132993456) has the molecular formula C45H80NO7P and a molecular weight of 778.11 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate
• PubChem CID: 132993456
• Molecular Formula: C45H80NO7P
• Molecular Weight: 778.11 g/mol
• Exact Mass: 777.57
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate
• SMILES: CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)
• InChIKey: LLGDMLIODPBDGJ-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.11
LogP ≤ 5	13.09
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 [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate (CID 132993456) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate is CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate?

The InChIKey is LLGDMLIODPBDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h17,19,22-23,26,28,31-34,37,40,44H,3-16,18,20-21,24-25,27,29-30,35-36,38-39,41-43,46H2,1-2H3,(H,48,49).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate has a molecular weight of 778.11 g/mol, XLogP of 13.09, 40 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-octadeca-1,4-dienoxypropan-2-yl] docosa-4,7,10,13-tetraenoate is sourced from PubChem (CID 132993456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).