[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate

C49H92NO9P — CID 156987893

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate (PubChem CID 156987893) has the molecular formula C49H92NO9P and a molecular weight of 870.25 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 156987893
• Molecular Formula: C49H92NO9P
• Molecular Weight: 870.25 g/mol
• Exact Mass: 869.65
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H92NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40-49(53)59-47(45-58-60(54,55)57-43-42-50)44-56-48(52)41-37-39-46(51)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h25,27,31,33,35,38,46-47,51H,3-24,26,28-30,32,34,36-37,39-45,50H2,1-2H3,(H,54,55)/b27-25+,33-31+,38-35+/t46?,47-/m1/s1
• InChIKey: RMEAUNPKLBGXKZ-JRXJQEIGSA-N
• XLogP: 13.48
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.25
LogP ≤ 5	13.48
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 [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate (CID 156987893) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate is CCCCCCCC/C=C/C/C=C/C=C/C(O)CCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate?

The InChIKey is RMEAUNPKLBGXKZ-JRXJQEIGSA-N. The full InChI is InChI=1S/C49H92NO9P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-40-49(53)59-47(45-58-60(54,55)57-43-42-50)44-56-48(52)41-37-39-46(51)38-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h25,27,31,33,35,38,46-47,51H,3-24,26,28-30,32,34,36-37,39-45,50H2,1-2H3,(H,54,55)/b27-25+,33-31+,38-35+/t46?,47-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate has a molecular weight of 870.25 g/mol, XLogP of 13.48, 46 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(6E,8E,11E)-5-hydroxyicosa-6,8,11-trienoyl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 156987893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).