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

C47H85N5O18 — CID 173102281

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

18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid (PubChem CID 173102281) has the molecular formula C47H85N5O18 and a molecular weight of 1008.21 g/mol. Its IUPAC name is 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 173102281
• Molecular Formula: C47H85N5O18
• Molecular Weight: 1008.21 g/mol
• Exact Mass: 1007.59
• IUPAC Name: 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
• SMILES: O=CCOCCOCCNC(=O)COCCOCCNC(C=O)OCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C47H85N5O18/c53-23-28-67-30-29-63-25-20-49-43(57)38-69-34-32-65-27-22-51-45(37-54)70-36-35-66-26-21-50-44(58)39-68-33-31-64-24-19-48-41(55)18-17-40(47(61)62)52-42(56)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-46(59)60/h23,37,40,45,51H,1-22,24-36,38-39H2,(H,48,55)(H,49,57)(H,50,58)(H,52,56)(H,59,60)(H,61,62)
• InChIKey: RDVNRQPCQUPERU-UHFFFAOYSA-N
• XLogP: 1.46
• TPSA: 311.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 55
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1008.21
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid (CID 173102281) is 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid.

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

The canonical SMILES for 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid is O=CCOCCOCCNC(=O)COCCOCCNC(C=O)OCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

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

The InChIKey is RDVNRQPCQUPERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H85N5O18/c53-23-28-67-30-29-63-25-20-49-43(57)38-69-34-32-65-27-22-51-45(37-54)70-36-35-66-26-21-50-44(58)39-68-33-31-64-24-19-48-41(55)18-17-40(47(61)62)52-42(56)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-46(59)60/h23,37,40,45,51H,1-22,24-36,38-39H2,(H,48,55)(H,49,57)(H,50,58)(H,52,56)(H,59,60)(H,61,62).

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

18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid has a molecular weight of 1008.21 g/mol, XLogP of 1.46, 55 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-1-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 173102281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).