4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid

C36H57NO12 — CID 158737438

About 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid

4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid (PubChem CID 158737438) has the molecular formula C36H57NO12 and a molecular weight of 695.85 g/mol. Its IUPAC name is 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid
• PubChem CID: 158737438
• Molecular Formula: C36H57NO12
• Molecular Weight: 695.85 g/mol
• Exact Mass: 695.39
• IUPAC Name: 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid
• SMILES: CCOCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
• InChI: InChI=1S/C36H57NO12/c1-2-45-23-24-46-20-10-12-32(39)28-48-26-25-47-22-19-37-34(40)18-15-30(36(43)44)27-31(38)11-8-6-4-3-5-7-9-21-49-33-16-13-29(14-17-33)35(41)42/h13-14,16-17,30H,2-12,15,18-28H2,1H3,(H,37,40)(H,41,42)(H,43,44)/t30-/m1/s1
• InChIKey: AYDZWWWITUENCG-SSEXGKCCSA-N
• XLogP: 4.88
• TPSA: 183.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 34
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.85
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid?

The IUPAC name of 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid (CID 158737438) is 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid.

What is the SMILES notation for 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid?

The canonical SMILES for 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid is CCOCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.

What is the InChIKey of 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid?

The InChIKey is AYDZWWWITUENCG-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H57NO12/c1-2-45-23-24-46-20-10-12-32(39)28-48-26-25-47-22-19-37-34(40)18-15-30(36(43)44)27-31(38)11-8-6-4-3-5-7-9-21-49-33-16-13-29(14-17-33)35(41)42/h13-14,16-17,30H,2-12,15,18-28H2,1H3,(H,37,40)(H,41,42)(H,43,44)/t30-/m1/s1.

What are the key properties of 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid?

4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid has a molecular weight of 695.85 g/mol, XLogP of 4.88, 34 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(12R)-12-carboxy-15-[2-[2-[5-(2-ethoxyethoxy)-2-oxopentoxy]ethoxy]ethylamino]-10,15-dioxopentadecoxy]benzoic acid is sourced from PubChem (CID 158737438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).