[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate

C43H84NO7P — CID 134762947

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate (PubChem CID 134762947) has the molecular formula C43H84NO7P and a molecular weight of 758.12 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate
• PubChem CID: 134762947
• Molecular Formula: C43H84NO7P
• Molecular Weight: 758.12 g/mol
• Exact Mass: 757.60
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate
• SMILES: CCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12,35,38,42H,3-9,11,13-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b12-10+,38-35+/t42-/m1/s1
• InChIKey: QZXVXOHTFJKSSF-QAMOARSDSA-N
• XLogP: 13.21
• TPSA: 117.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.12
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate (CID 134762947) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate is CCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](CO/C=C/CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate?

The InChIKey is QZXVXOHTFJKSSF-QAMOARSDSA-N. The full InChI is InChI=1S/C43H84NO7P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-38-48-40-42(41-50-52(46,47)49-39-37-44)51-43(45)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10,12,35,38,42H,3-9,11,13-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b12-10+,38-35+/t42-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate has a molecular weight of 758.12 g/mol, XLogP of 13.21, 42 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-1-enoxy]propan-2-yl] (E)-octadec-13-enoate is sourced from PubChem (CID 134762947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).