[(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate

C57H110NO8P — CID 131708361

About [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate

[(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate (PubChem CID 131708361) has the molecular formula C57H110NO8P and a molecular weight of 968.48 g/mol. Its IUPAC name is [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate
• PubChem CID: 131708361
• Molecular Formula: C57H110NO8P
• Molecular Weight: 968.48 g/mol
• Exact Mass: 967.80
• IUPAC Name: [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H110NO8P/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-51-63-53-55(66-57(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-65-67(61,62)64-52-50-58-56(59)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h26,28,47,51,55H,4-25,27,29-46,48-50,52-54H2,1-3H3,(H,58,59)(H,61,62)/b28-26-,51-47-/t55-/m1/s1
• InChIKey: UQKONGBTZFNBQX-SFVTZJANSA-N
• XLogP: 18.07
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 55
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.48
LogP ≤ 5	18.07
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-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate (CID 131708361) is [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCC)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate?

The InChIKey is UQKONGBTZFNBQX-SFVTZJANSA-N. The full InChI is InChI=1S/C57H110NO8P/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-51-63-53-55(66-57(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2)54-65-67(61,62)64-52-50-58-56(59)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h26,28,47,51,55H,4-25,27,29-46,48-50,52-54H2,1-3H3,(H,58,59)(H,61,62)/b28-26-,51-47-/t55-/m1/s1.

What are the key properties of [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate?

[(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate has a molecular weight of 968.48 g/mol, XLogP of 18.07, 55 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 131708361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).