[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C50H92NO8P — CID 134757152

About [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134757152) has the molecular formula C50H92NO8P and a molecular weight of 866.26 g/mol. Its IUPAC name is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134757152
• Molecular Formula: C50H92NO8P
• Molecular Weight: 866.26 g/mol
• Exact Mass: 865.66
• IUPAC Name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51)59-50(53)43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h19,21,24-25,28,30,34,36,48H,3-18,20,22-23,26-27,29,31-33,35,37-47,51H2,1-2H3,(H,54,55)/b21-19+,25-24+,30-28+,36-34+/t48-/m1/s1
• InChIKey: PADQWQSXTOUSIT-SYXCUSGESA-N
• XLogP: 14.67
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.26
LogP ≤ 5	14.67
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)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134757152) is [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is PADQWQSXTOUSIT-SYXCUSGESA-N. The full InChI is InChI=1S/C50H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51)59-50(53)43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h19,21,24-25,28,30,34,36,48H,3-18,20,22-23,26-27,29,31-33,35,37-47,51H2,1-2H3,(H,54,55)/b21-19+,25-24+,30-28+,36-34+/t48-/m1/s1.

What are the key properties of [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 866.26 g/mol, XLogP of 14.67, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-henicosanoyloxypropyl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134757152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).