1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate

C56H77NO10 — CID 167194469

About 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate

1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate (PubChem CID 167194469) has the molecular formula C56H77NO10 and a molecular weight of 924.23 g/mol. Its IUPAC name is 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate.

Molecular Properties

• Compound Name: 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate
• PubChem CID: 167194469
• Molecular Formula: C56H77NO10
• Molecular Weight: 924.23 g/mol
• Exact Mass: 923.55
• IUPAC Name: 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate
• SMILES: O=C(CCCCCCCCCCCCCC(CCCCCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1
• InChI: InChI=1S/C56H77NO10/c58-50-40-41-51(59)57(50)67-55(63)56(54(62)66-46-49-36-26-21-27-37-49,42-30-17-13-9-5-1-3-7-11-15-28-38-52(60)64-44-47-32-22-19-23-33-47)43-31-18-14-10-6-2-4-8-12-16-29-39-53(61)65-45-48-34-24-20-25-35-48/h19-27,32-37H,1-18,28-31,38-46H2
• InChIKey: UKSVLTKZAKFRAY-UHFFFAOYSA-N
• XLogP: 12.95
• TPSA: 142.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 37
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.23
LogP ≤ 5	12.95
H-Bond Donors ≤ 5	0
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate?

The IUPAC name of 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate (CID 167194469) is 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate.

What is the SMILES notation for 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate?

The canonical SMILES for 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate is O=C(CCCCCCCCCCCCCC(CCCCCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1.

What is the InChIKey of 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate?

The InChIKey is UKSVLTKZAKFRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H77NO10/c58-50-40-41-51(59)57(50)67-55(63)56(54(62)66-46-49-36-26-21-27-37-49,42-30-17-13-9-5-1-3-7-11-15-28-38-52(60)64-44-47-32-22-19-23-33-47)43-31-18-14-10-6-2-4-8-12-16-29-39-53(61)65-45-48-34-24-20-25-35-48/h19-27,32-37H,1-18,28-31,38-46H2.

What are the key properties of 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate?

1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate has a molecular weight of 924.23 g/mol, XLogP of 12.95, 37 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O,14-O,27-O-tribenzyl 14-O-(2,5-dioxopyrrolidin-1-yl) heptacosane-1,14,14,27-tetracarboxylate is sourced from PubChem (CID 167194469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).