[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate

C43H76NO8P — CID 133053247

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate (PubChem CID 133053247) has the molecular formula C43H76NO8P and a molecular weight of 766.05 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate
• PubChem CID: 133053247
• Molecular Formula: C43H76NO8P
• Molecular Weight: 766.05 g/mol
• Exact Mass: 765.53
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate
• SMILES: CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-26-30-34-41(45)33-29-25-23-21-14-12-10-8-6-4-2/h12,14,22-26,29-30,32-33,37,41-42,45H,3-11,13,15-21,27-28,31,34-36,38-40,44H2,1-2H3,(H,47,48)
• InChIKey: PLVINEPQWUWKME-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.05
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'polyene', '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] 8-hydroxyicosa-5,9,11,14-tetraenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate (CID 133053247) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate is CCCCCC=CCC=CC=CC(O)CC=CCCCC(=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] 8-hydroxyicosa-5,9,11,14-tetraenoate?

The InChIKey is PLVINEPQWUWKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H76NO8P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-28-32-37-49-39-42(40-51-53(47,48)50-38-36-44)52-43(46)35-31-27-26-30-34-41(45)33-29-25-23-21-14-12-10-8-6-4-2/h12,14,22-26,29-30,32-33,37,41-42,45H,3-11,13,15-21,27-28,31,34-36,38-40,44H2,1-2H3,(H,47,48).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-1,4-dienoxypropan-2-yl] 8-hydroxyicosa-5,9,11,14-tetraenoate has a molecular weight of 766.05 g/mol, XLogP of 11.28, 38 rotatable bonds, 3 hydrogen bond donors, and 8 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] 8-hydroxyicosa-5,9,11,14-tetraenoate is sourced from PubChem (CID 133053247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).