[3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate

C32H62NO11P — CID 167214640

About [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate

[3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate (PubChem CID 167214640) has the molecular formula C32H62NO11P and a molecular weight of 667.82 g/mol. Its IUPAC name is [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
• PubChem CID: 167214640
• Molecular Formula: C32H62NO11P
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.41
• IUPAC Name: [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate
• SMILES: COC(C)(C)COC(C)(C)C(=O)NCCOP(=O)(O)OCC(COC(=O)C(C)(C)CC(C)(C)C)OC(=O)C(C)(C)CC(C)(C)C
• InChI: InChI=1S/C32H62NO11P/c1-27(2,3)20-29(7,8)25(35)40-18-23(44-26(36)30(9,10)21-28(4,5)6)19-43-45(37,38)42-17-16-33-24(34)32(13,14)41-22-31(11,12)39-15/h23H,16-22H2,1-15H3,(H,33,34)(H,37,38)
• InChIKey: LJUPTOKUAPIYIO-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate?

The IUPAC name of [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate (CID 167214640) is [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate.

What is the SMILES notation for [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate?

The canonical SMILES for [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate is COC(C)(C)COC(C)(C)C(=O)NCCOP(=O)(O)OCC(COC(=O)C(C)(C)CC(C)(C)C)OC(=O)C(C)(C)CC(C)(C)C.

What is the InChIKey of [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate?

The InChIKey is LJUPTOKUAPIYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H62NO11P/c1-27(2,3)20-29(7,8)25(35)40-18-23(44-26(36)30(9,10)21-28(4,5)6)19-43-45(37,38)42-17-16-33-24(34)32(13,14)41-22-31(11,12)39-15/h23H,16-22H2,1-15H3,(H,33,34)(H,37,38).

What are the key properties of [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate?

[3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate has a molecular weight of 667.82 g/mol, XLogP of 5.84, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-[[2-(2-methoxy-2-methylpropoxy)-2-methylpropanoyl]amino]ethoxy]phosphoryl]oxy-2-(2,2,4,4-tetramethylpentanoyloxy)propyl] 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 167214640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).