18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid

C44H73N3O18S — CID 147440810

About 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid

18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid (PubChem CID 147440810) has the molecular formula C44H73N3O18S and a molecular weight of 964.14 g/mol. Its IUPAC name is 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid
• PubChem CID: 147440810
• Molecular Formula: C44H73N3O18S
• Molecular Weight: 964.14 g/mol
• Exact Mass: 963.46
• IUPAC Name: 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid
• SMILES: O=CCCC(=O)CNC(=O)CCC(CC(=O)COCCOCCNC(=O)CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C44H73N3O18S/c48-24-15-16-35(49)30-46-40(53)22-19-33(43(57)58)28-36(50)31-65-27-26-64-25-23-45-39(52)21-20-34(44(59)60)29-38(51)37(32-66(61,62)63)47-41(54)17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-42(55)56/h24,33-34,37H,1-23,25-32H2,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63)
• InChIKey: DWEKVPOQTDQMAD-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 340.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.14
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid (CID 147440810) is 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid is O=CCCC(=O)CNC(=O)CCC(CC(=O)COCCOCCNC(=O)CCC(CC(=O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid?

The InChIKey is DWEKVPOQTDQMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H73N3O18S/c48-24-15-16-35(49)30-46-40(53)22-19-33(43(57)58)28-36(50)31-65-27-26-64-25-23-45-39(52)21-20-34(44(59)60)29-38(51)37(32-66(61,62)63)47-41(54)17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-42(55)56/h24,33-34,37H,1-23,25-32H2,(H,45,52)(H,46,53)(H,47,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62,63).

What are the key properties of 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid?

18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid has a molecular weight of 964.14 g/mol, XLogP of 3.38, 46 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[5-carboxy-8-[2-[2-[4-carboxy-7-(2,5-dioxopentylamino)-2,7-dioxoheptoxy]ethoxy]ethylamino]-3,8-dioxo-1-sulfooctan-2-yl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 147440810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).