[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate

C43H74NO9P — CID 133053217

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate (PubChem CID 133053217) has the molecular formula C43H74NO9P and a molecular weight of 780.04 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate
• PubChem CID: 133053217
• Molecular Formula: C43H74NO9P
• Molecular Weight: 780.04 g/mol
• Exact Mass: 779.51
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-33-40(45)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,25,27,29,32,40-41,45H,3-5,7,9-11,13,15-16,20,22-24,26,28,30-31,33-39,44H2,1-2H3,(H,48,49)
• InChIKey: PQXDHEJADJRXRI-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 37
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.04
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate (CID 133053217) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate?

The InChIKey is PQXDHEJADJRXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-34-42(46)50-38-41(39-52-54(48,49)51-37-36-44)53-43(47)35-31-33-40(45)32-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,25,27,29,32,40-41,45H,3-5,7,9-11,13,15-16,20,22-24,26,28,30-31,33-39,44H2,1-2H3,(H,48,49).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate has a molecular weight of 780.04 g/mol, XLogP of 10.46, 37 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadec-9-enoyloxypropan-2-yl] 5-hydroxyicosa-6,8,11,14,17-pentaenoate is sourced from PubChem (CID 133053217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).