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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid

C56H61N3O9 — CID 162238329

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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid (PubChem CID 162238329) has the molecular formula C56H61N3O9 and a molecular weight of 920.12 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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid
• PubChem CID: 162238329
• Molecular Formula: C56H61N3O9
• Molecular Weight: 920.12 g/mol
• Exact Mass: 919.44
• 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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid
• SMILES: CC/N=C1\C=C2Oc3cc(NCC)c(C)cc3C(c3ccc(C(=O)CCCOCCOCCOCCCC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)cc3C(=O)O)C2C=C1C
• InChI: InChI=1S/C56H61N3O9/c1-5-57-48-34-52-46(31-37(48)3)55(47-32-38(4)49(58-6-2)35-53(47)68-52)44-23-21-41(33-45(44)56(63)64)51(61)18-12-26-66-28-30-67-29-27-65-25-11-16-43(60)22-24-54(62)59-36-42-15-8-7-13-39(42)19-20-40-14-9-10-17-50(40)59/h7-10,13-15,17,21,23,31-35,46,55,58H,5-6,11-12,16,18,22,24-30,36H2,1-4H3,(H,63,64)/b57-48+
• InChIKey: NVWBWQUCYAIAEZ-DKRDQFODSA-N
• XLogP: 9.66
• TPSA: 153.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.12
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid (CID 162238329) 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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid is CC/N=C1\C=C2Oc3cc(NCC)c(C)cc3C(c3ccc(C(=O)CCCOCCOCCOCCCC(=O)CCC(=O)N4Cc5ccccc5C#Cc5ccccc54)cc3C(=O)O)C2C=C1C.

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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid?

The InChIKey is NVWBWQUCYAIAEZ-DKRDQFODSA-N. The full InChI is InChI=1S/C56H61N3O9/c1-5-57-48-34-52-46(31-37(48)3)55(47-32-38(4)49(58-6-2)35-53(47)68-52)44-23-21-41(33-45(44)56(63)64)51(61)18-12-26-66-28-30-67-29-27-65-25-11-16-43(60)22-24-54(62)59-36-42-15-8-7-13-39(42)19-20-40-14-9-10-17-50(40)59/h7-10,13-15,17,21,23,31-35,46,55,58H,5-6,11-12,16,18,22,24-30,36H2,1-4H3,(H,63,64)/b57-48+.

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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid has a molecular weight of 920.12 g/mol, XLogP of 9.66, 23 rotatable bonds, 2 hydrogen bond donors, and 10 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-[3-(ethylamino)-6-ethylimino-2,7-dimethyl-8a,9-dihydroxanthen-9-yl]benzoic acid is sourced from PubChem (CID 162238329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).