[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate

C47H74NO8P — CID 162991492

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 162991492) has the molecular formula C47H74NO8P and a molecular weight of 812.08 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
• PubChem CID: 162991492
• Molecular Formula: C47H74NO8P
• Molecular Weight: 812.08 g/mol
• Exact Mass: 811.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1
• InChIKey: KXAGMEXWNHUIQR-WBVITSLISA-N
• XLogP: 12.16
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.08
LogP ≤ 5	12.16
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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate (CID 162991492) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@H](COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

The InChIKey is KXAGMEXWNHUIQR-WBVITSLISA-N. The full InChI is InChI=1S/C47H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30-31,33-34,36,45H,3-4,6,8-10,15-16,21,23,26,29,32,35,37-44,48H2,1-2H3,(H,51,52)/t45-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 812.08 g/mol, XLogP of 12.16, 37 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-icosa-5,8,11,14-tetraenoyloxypropan-2-yl] docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 162991492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).