[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

C51H92NO8P — CID 134718986

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (PubChem CID 134718986) has the molecular formula C51H92NO8P and a molecular weight of 878.27 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• PubChem CID: 134718986
• Molecular Formula: C51H92NO8P
• Molecular Weight: 878.27 g/mol
• Exact Mass: 877.66
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC
• InChI: InChI=1S/C51H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18-21,24,26,30,32,36,38,49H,3-17,22-23,25,27-29,31,33-35,37,39-48,52H2,1-2H3,(H,55,56)/b20-18+,21-19+,26-24+,32-30+,38-36+/t49-/m1/s1
• InChIKey: APFJJPGZCSLMGT-GTQHMMEISA-N
• XLogP: 14.84
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.27
LogP ≤ 5	14.84
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-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate (CID 134718986) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

The InChIKey is APFJJPGZCSLMGT-GTQHMMEISA-N. The full InChI is InChI=1S/C51H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h18-21,24,26,30,32,36,38,49H,3-17,22-23,25,27-29,31,33-35,37,39-48,52H2,1-2H3,(H,55,56)/b20-18+,21-19+,26-24+,32-30+,38-36+/t49-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate has a molecular weight of 878.27 g/mol, XLogP of 14.84, 46 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-[(E)-docos-13-enoyl]oxypropan-2-yl] (5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 134718986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).