5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid

C57H62N2O9 — CID 159486530

About 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid

5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid (PubChem CID 159486530) has the molecular formula C57H62N2O9 and a molecular weight of 919.13 g/mol. Its IUPAC name is 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid
• PubChem CID: 159486530
• Molecular Formula: C57H62N2O9
• Molecular Weight: 919.13 g/mol
• Exact Mass: 918.45
• IUPAC Name: 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid
• SMILES: CCCc1cc2c(cc1C)C(c1ccc(C(=O)CCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc1C(=O)O)C1C=C(C)/C(=N/CC)C=C1O2
• InChI: InChI=1S/C57H62N2O9/c1-5-13-42-35-53-48(32-38(42)3)56(49-33-39(4)50(58-6-2)36-54(49)68-53)46-24-22-43(34-47(46)57(63)64)52(61)19-12-27-66-29-31-67-30-28-65-26-11-17-45(60)23-25-55(62)59-37-44-16-8-7-14-40(44)20-21-41-15-9-10-18-51(41)59/h7-10,14-16,18,22,24,32-36,49,56H,5-6,11-13,17,19,23,25-31,37H2,1-4H3,(H,63,64)/b58-50+
• InChIKey: BLRZKCJPAUXGKY-ZIVFOPAVSA-N
• XLogP: 10.18
• TPSA: 141.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.13
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid (CID 159486530) is 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid is CCCc1cc2c(cc1C)C(c1ccc(C(=O)CCCOCCOCCOCCCC(=O)CCC(=O)N3Cc4ccccc4C#Cc4ccccc43)cc1C(=O)O)C1C=C(C)/C(=N/CC)C=C1O2.

What is the InChIKey of 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid?

The InChIKey is BLRZKCJPAUXGKY-ZIVFOPAVSA-N. The full InChI is InChI=1S/C57H62N2O9/c1-5-13-42-35-53-48(32-38(42)3)56(49-33-39(4)50(58-6-2)36-54(49)68-53)46-24-22-43(34-47(46)57(63)64)52(61)19-12-27-66-29-31-67-30-28-65-26-11-17-45(60)23-25-55(62)59-37-44-16-8-7-14-40(44)20-21-41-15-9-10-18-51(41)59/h7-10,14-16,18,22,24,32-36,49,56H,5-6,11-13,17,19,23,25-31,37H2,1-4H3,(H,63,64)/b58-50+.

What are the key properties of 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid?

5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid has a molecular weight of 919.13 g/mol, XLogP of 10.18, 23 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[2-[7-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4,7-dioxoheptoxy]ethoxy]ethoxy]butanoyl]-2-(6-ethylimino-2,7-dimethyl-3-propyl-8a,9-dihydroxanthen-9-yl)benzoic acid is sourced from PubChem (CID 159486530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).