[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

C41H74NO8P — CID 156988818

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (PubChem CID 156988818) has the molecular formula C41H74NO8P and a molecular weight of 740.02 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• PubChem CID: 156988818
• Molecular Formula: C41H74NO8P
• Molecular Weight: 740.02 g/mol
• Exact Mass: 739.52
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate
• SMILES: CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C41H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-24-28-32-39(43)31-27-23-20-10-8-6-4-2/h6,8,12-13,20,23,27,30-31,35,39-40,43H,3-5,7,9-11,14-19,21-22,24-26,28-29,32-34,36-38,42H2,1-2H3,(H,45,46)/b8-6+,13-12-,23-20+,31-27+,35-30+/t39?,40-/m1/s1
• InChIKey: KHRCOSWEJXBZJH-DLMQWWIJSA-N
• XLogP: 10.73
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.02
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate (CID 156988818) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is CC/C=C/C/C=C/C=C/C(O)CCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

The InChIKey is KHRCOSWEJXBZJH-DLMQWWIJSA-N. The full InChI is InChI=1S/C41H74NO8P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-26-30-35-47-37-40(38-49-51(45,46)48-36-34-42)50-41(44)33-29-25-22-24-28-32-39(43)31-27-23-20-10-8-6-4-2/h6,8,12-13,20,23,27,30-31,35,39-40,43H,3-5,7,9-11,14-19,21-22,24-26,28-29,32-34,36-38,42H2,1-2H3,(H,45,46)/b8-6+,13-12-,23-20+,31-27+,35-30+/t39?,40-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate has a molecular weight of 740.02 g/mol, XLogP of 10.73, 37 rotatable bonds, 3 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-[(1E,11Z)-octadeca-1,11-dienoxy]propan-2-yl] (10E,12E,15E)-9-hydroxyoctadeca-10,12,15-trienoate is sourced from PubChem (CID 156988818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).