26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid

C23H34N2O10S — CID 161180621

About 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid

26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid (PubChem CID 161180621) has the molecular formula C23H34N2O10S and a molecular weight of 530.60 g/mol. Its IUPAC name is 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid.

Molecular Properties

• Compound Name: 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid
• PubChem CID: 161180621
• Molecular Formula: C23H34N2O10S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.19
• IUPAC Name: 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid
• SMILES: COc1cc2c([N+](=O)[O-])cc1OCCOCCOCCCCCOCCC(=O)NC(C(=O)O)CSC2
• InChI: InChI=1S/C23H34N2O10S/c1-31-20-13-17-15-36-16-18(23(27)28)24-22(26)5-8-32-6-3-2-4-7-33-9-10-34-11-12-35-21(20)14-19(17)25(29)30/h13-14,18H,2-12,15-16H2,1H3,(H,24,26)(H,27,28)
• InChIKey: KGDIKIHZYMFLJW-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 155.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid?

The IUPAC name of 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid (CID 161180621) is 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid.

What is the SMILES notation for 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid?

The canonical SMILES for 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid is COc1cc2c([N+](=O)[O-])cc1OCCOCCOCCCCCOCCC(=O)NC(C(=O)O)CSC2.

What is the InChIKey of 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid?

The InChIKey is KGDIKIHZYMFLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O10S/c1-31-20-13-17-15-36-16-18(23(27)28)24-22(26)5-8-32-6-3-2-4-7-33-9-10-34-11-12-35-21(20)14-19(17)25(29)30/h13-14,18H,2-12,15-16H2,1H3,(H,24,26)(H,27,28).

What are the key properties of 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid?

26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 26-methoxy-24-nitro-17-oxo-2,5,8,14-tetraoxa-21-thia-18-azabicyclo[21.2.2]heptacosa-1(26),23(27),24-triene-19-carboxylic acid is sourced from PubChem (CID 161180621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).