[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate

C50H96NO10P — CID 162488189

About [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate

[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate (PubChem CID 162488189) has the molecular formula C50H96NO10P and a molecular weight of 902.29 g/mol. Its IUPAC name is [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
• PubChem CID: 162488189
• Molecular Formula: C50H96NO10P
• Molecular Weight: 902.29 g/mol
• Exact Mass: 901.68
• IUPAC Name: [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)C(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H96NO10P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(54)58-43-46(44-60-62(56,57)59-42-41-51-48(53)40-39-47(52)45(3)4)61-50(55)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45-46H,5-44H2,1-4H3,(H,51,53)(H,56,57)
• InChIKey: ASQLMMXJULVFFH-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 154.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 48
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.29
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate?

The IUPAC name of [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate (CID 162488189) is [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate.

What is the SMILES notation for [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate?

The canonical SMILES for [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCC(=O)C(C)C)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate?

The InChIKey is ASQLMMXJULVFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H96NO10P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-49(54)58-43-46(44-60-62(56,57)59-42-41-51-48(53)40-39-47(52)45(3)4)61-50(55)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45-46H,5-44H2,1-4H3,(H,51,53)(H,56,57).

What are the key properties of [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate?

[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate has a molecular weight of 902.29 g/mol, XLogP of 14.00, 48 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate is sourced from PubChem (CID 162488189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).