18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid

C39H72N2O13 — CID 88946767

About 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid (PubChem CID 88946767) has the molecular formula C39H72N2O13 and a molecular weight of 777.01 g/mol. Its IUPAC name is 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 88946767
• Molecular Formula: C39H72N2O13
• Molecular Weight: 777.01 g/mol
• Exact Mass: 776.50
• IUPAC Name: 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
• SMILES: CC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C39H72N2O13/c1-34(42)20-22-49-24-26-51-28-30-53-32-33-54-31-29-52-27-25-50-23-21-40-36(43)19-18-35(39(47)48)41-37(44)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-38(45)46/h35H,2-33H2,1H3,(H,40,43)(H,41,44)(H,45,46)(H,47,48)/t35-/m0/s1
• InChIKey: VCONRFUIBYXRGV-DHUJRADRSA-N
• XLogP: 4.86
• TPSA: 205.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.01
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
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 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid (CID 88946767) is 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid is CC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The InChIKey is VCONRFUIBYXRGV-DHUJRADRSA-N. The full InChI is InChI=1S/C39H72N2O13/c1-34(42)20-22-49-24-26-51-28-30-53-32-33-54-31-29-52-27-25-50-23-21-40-36(43)19-18-35(39(47)48)41-37(44)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-38(45)46/h35H,2-33H2,1H3,(H,40,43)(H,41,44)(H,45,46)(H,47,48)/t35-/m0/s1.

What are the key properties of 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid has a molecular weight of 777.01 g/mol, XLogP of 4.86, 43 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 88946767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).