3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C40H69NO12S2 — CID 118260606

About 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 118260606) has the molecular formula C40H69NO12S2 and a molecular weight of 820.12 g/mol. Its IUPAC name is 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

• Compound Name: 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• PubChem CID: 118260606
• Molecular Formula: C40H69NO12S2
• Molecular Weight: 820.12 g/mol
• Exact Mass: 819.43
• IUPAC Name: 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
• SMILES: CCCCCCOC(=O)C(C)(CC(C)(C)C(=O)OCCSSc1ccccn1)CC(C)(CC)C(=O)OCCOCCOCCOCCOCCOCCOC
• InChI: InChI=1S/C40H69NO12S2/c1-8-10-11-14-17-51-37(44)40(6,32-38(3,4)35(42)53-30-31-54-55-34-15-12-13-16-41-34)33-39(5,9-2)36(43)52-29-28-50-27-26-49-25-24-48-23-22-47-21-20-46-19-18-45-7/h12-13,15-16H,8-11,14,17-33H2,1-7H3
• InChIKey: MKKKXMFGNXDNJH-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 147.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.12
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The IUPAC name of 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 118260606) is 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

What is the SMILES notation for 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The canonical SMILES for 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCCCCCOC(=O)C(C)(CC(C)(C)C(=O)OCCSSc1ccccn1)CC(C)(CC)C(=O)OCCOCCOCCOCCOCCOCCOC.

What is the InChIKey of 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

The InChIKey is MKKKXMFGNXDNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69NO12S2/c1-8-10-11-14-17-51-37(44)40(6,32-38(3,4)35(42)53-30-31-54-55-34-15-12-13-16-41-34)33-39(5,9-2)36(43)52-29-28-50-27-26-49-25-24-48-23-22-47-21-20-46-19-18-45-7/h12-13,15-16H,8-11,14,17-33H2,1-7H3.

What are the key properties of 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?

3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 820.12 g/mol, XLogP of 6.99, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-hexyl 5-O-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl] 1-O-[2-(pyridin-2-yldisulfanyl)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 118260606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).