[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate

C79H154N2O9 — CID 90863170

About [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate

[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate (PubChem CID 90863170) has the molecular formula C79H154N2O9 and a molecular weight of 1276.11 g/mol. Its IUPAC name is [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate.

Molecular Properties

• Compound Name: [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate
• PubChem CID: 90863170
• Molecular Formula: C79H154N2O9
• Molecular Weight: 1276.11 g/mol
• Exact Mass: 1275.17
• IUPAC Name: [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CN(CCCCC(N)C(=O)OC)CC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H154N2O9/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-65-76(83)88-71-73(82)69-81(68-63-62-64-75(80)79(86)87-4)70-74(90-78(85)67-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)72-89-77(84)66-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h73-75,82H,5-72,80H2,1-4H3
• InChIKey: IEZYNWYKCFCSDU-UHFFFAOYSA-N
• XLogP: 22.78
• TPSA: 154.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 75
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.11
LogP ≤ 5	22.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate?

The IUPAC name of [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate (CID 90863170) is [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate.

What is the SMILES notation for [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate?

The canonical SMILES for [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CN(CCCCC(N)C(=O)OC)CC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate?

The InChIKey is IEZYNWYKCFCSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H154N2O9/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56-59-65-76(83)88-71-73(82)69-81(68-63-62-64-75(80)79(86)87-4)70-74(90-78(85)67-61-58-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3)72-89-77(84)66-60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2/h73-75,82H,5-72,80H2,1-4H3.

What are the key properties of [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate?

[3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate has a molecular weight of 1276.11 g/mol, XLogP of 22.78, 75 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(5-amino-6-methoxy-6-oxohexyl)-[2,3-di(docosanoyloxy)propyl]amino]-2-hydroxypropyl] docosanoate is sourced from PubChem (CID 90863170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).