[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate

C43H72NO8P — CID 75957373

About [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate (PubChem CID 75957373) has the molecular formula C43H72NO8P and a molecular weight of 762.02 g/mol. Its IUPAC name is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate.

Molecular Properties

• Compound Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate
• PubChem CID: 75957373
• Molecular Formula: C43H72NO8P
• Molecular Weight: 762.02 g/mol
• Exact Mass: 761.50
• IUPAC Name: [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,41H,3-4,6,8-10,15-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)
• InChIKey: AJTJVNKPLZTLHV-UHFFFAOYSA-N
• XLogP: 11.27
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.02
LogP ≤ 5	11.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate?

The IUPAC name of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate (CID 75957373) is [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate.

What is the SMILES notation for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate?

The canonical SMILES for [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate?

The InChIKey is AJTJVNKPLZTLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-22,24,28,30,41H,3-4,6,8-10,15-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48).

What are the key properties of [1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate?

[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadeca-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate has a molecular weight of 762.02 g/mol, XLogP of 11.27, 36 rotatable bonds, 2 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-9,12-dienoyloxypropan-2-yl] icosa-5,8,11,14,17-pentaenoate is sourced from PubChem (CID 75957373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).