[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate

C47H92NO8P — CID 134753044

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate (PubChem CID 134753044) has the molecular formula C47H92NO8P and a molecular weight of 830.23 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134753044
• Molecular Formula: C47H92NO8P
• Molecular Weight: 830.23 g/mol
• Exact Mass: 829.66
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h14,16,45H,3-13,15,17-44,48H2,1-2H3,(H,51,52)/b16-14+/t45-/m1/s1
• InChIKey: NOCFTKQUCBRZKT-WJXJBVOZSA-N
• XLogP: 14.17
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 46
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.23
LogP ≤ 5	14.17
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)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate (CID 134753044) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate is CCCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate?

The InChIKey is NOCFTKQUCBRZKT-WJXJBVOZSA-N. The full InChI is InChI=1S/C47H92NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h14,16,45H,3-13,15,17-44,48H2,1-2H3,(H,51,52)/b16-14+/t45-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate has a molecular weight of 830.23 g/mol, XLogP of 14.17, 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)-hexadec-9-enoyl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134753044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).