[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane

C38H76NO11P — CID 172875062

About [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane

[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane (PubChem CID 172875062) has the molecular formula C38H76NO11P and a molecular weight of 754.00 g/mol. Its IUPAC name is [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane.

Molecular Properties

• Compound Name: [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
• PubChem CID: 172875062
• Molecular Formula: C38H76NO11P
• Molecular Weight: 754.00 g/mol
• Exact Mass: 753.52
• IUPAC Name: [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane
• SMILES: C.CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C37H72NO11P.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(39)46-32-34(33-48-50(42,43)47-29-28-38-37(41)45-31-30-44-3)49-36(40)27-25-23-21-19-17-15-13-11-9-7-5-2;/h34H,4-33H2,1-3H3,(H,38,41)(H,42,43);1H4
• InChIKey: JIMRHRMZGJODEK-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 155.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.00
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane?

The IUPAC name of [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane (CID 172875062) is [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane.

What is the SMILES notation for [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane?

The canonical SMILES for [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane is C.CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCOC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane?

The InChIKey is JIMRHRMZGJODEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72NO11P.CH4/c1-4-6-8-10-12-14-16-18-20-22-24-26-35(39)46-32-34(33-48-50(42,43)47-29-28-38-37(41)45-31-30-44-3)49-36(40)27-25-23-21-19-17-15-13-11-9-7-5-2;/h34H,4-33H2,1-3H3,(H,38,41)(H,42,43);1H4.

What are the key properties of [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane?

[3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane has a molecular weight of 754.00 g/mol, XLogP of 9.99, 37 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[2-(2-methoxyethoxycarbonylamino)ethoxy]phosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate;methane is sourced from PubChem (CID 172875062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).