3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid

C36H55NO13 — CID 157398356

About 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid

3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid (PubChem CID 157398356) has the molecular formula C36H55NO13 and a molecular weight of 709.83 g/mol. Its IUPAC name is 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid
• PubChem CID: 157398356
• Molecular Formula: C36H55NO13
• Molecular Weight: 709.83 g/mol
• Exact Mass: 709.37
• IUPAC Name: 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid
• SMILES: CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCOc1cccc(C(=O)O)c1)C(=O)O
• InChI: InChI=1S/C36H55NO13/c1-28(38)26-48-22-20-46-17-9-12-32(40)27-49-23-21-47-19-16-37-34(41)15-14-30(36(44)45)24-31(39)11-6-4-2-3-5-7-18-50-33-13-8-10-29(25-33)35(42)43/h8,10,13,25,30H,2-7,9,11-12,14-24,26-27H2,1H3,(H,37,41)(H,42,43)(H,44,45)/t30-/m1/s1
• InChIKey: JNQDUVPFTSETPB-SSEXGKCCSA-N
• XLogP: 4.06
• TPSA: 201.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.83
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid?

The IUPAC name of 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid (CID 157398356) is 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid.

What is the SMILES notation for 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid?

The canonical SMILES for 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid is CC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CC[C@H](CC(=O)CCCCCCCCOc1cccc(C(=O)O)c1)C(=O)O.

What is the InChIKey of 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid?

The InChIKey is JNQDUVPFTSETPB-SSEXGKCCSA-N. The full InChI is InChI=1S/C36H55NO13/c1-28(38)26-48-22-20-46-17-9-12-32(40)27-49-23-21-47-19-16-37-34(41)15-14-30(36(44)45)24-31(39)11-6-4-2-3-5-7-18-50-33-13-8-10-29(25-33)35(42)43/h8,10,13,25,30H,2-7,9,11-12,14-24,26-27H2,1H3,(H,37,41)(H,42,43)(H,44,45)/t30-/m1/s1.

What are the key properties of 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid?

3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid has a molecular weight of 709.83 g/mol, XLogP of 4.06, 34 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(11R)-11-carboxy-9,14-dioxo-14-[2-[2-[2-oxo-5-[2-(2-oxopropoxy)ethoxy]pentoxy]ethoxy]ethylamino]tetradecoxy]benzoic acid is sourced from PubChem (CID 157398356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).