[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate

C34H68NO8P — CID 52924091

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate (PubChem CID 52924091) has the molecular formula C34H68NO8P and a molecular weight of 649.89 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
• PubChem CID: 52924091
• Molecular Formula: C34H68NO8P
• Molecular Weight: 649.89 g/mol
• Exact Mass: 649.47
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN
• InChI: InChI=1S/C34H68NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39)/t32-/m1/s1
• InChIKey: WNFMZXBGSIMPIS-JGCGQSQUSA-N
• XLogP: 9.33
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 34
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.89
LogP ≤ 5	9.33
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate (CID 52924091) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate?

The InChIKey is WNFMZXBGSIMPIS-JGCGQSQUSA-N. The full InChI is InChI=1S/C34H68NO8P/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-14-12-10-8-6-4-2/h32H,3-31,35H2,1-2H3,(H,38,39)/t32-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tridecanoyloxypropan-2-yl] hexadecanoate has a molecular weight of 649.89 g/mol, XLogP of 9.33, 34 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-tridecanoyloxypropan-2-yl] hexadecanoate is sourced from PubChem (CID 52924091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).