6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid

C68H68N8O10S2 — CID 102232789

About 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid

6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 102232789) has the molecular formula C68H68N8O10S2 and a molecular weight of 1221.47 g/mol. Its IUPAC name is 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid
• PubChem CID: 102232789
• Molecular Formula: C68H68N8O10S2
• Molecular Weight: 1221.47 g/mol
• Exact Mass: 1220.45
• IUPAC Name: 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid
• SMILES: COCCOCCOCCSc1ccc(C#Cc2cc(CN3Cc4cccc(n4)-c4cccc(n4)CN(Cc4cc(C#Cc5ccc(SCCOCCOCCOC)cc5)cc(C(=O)O)n4)Cc4cccc(n4)-c4cccc(n4)C3)nc(C(=O)O)c2)cc1
• InChI: InChI=1S/C68H68N8O10S2/c1-81-27-29-83-31-33-85-35-37-87-59-23-19-49(20-24-59)15-17-51-39-57(73-65(41-51)67(77)78)47-75-43-53-7-3-11-61(69-53)63-13-5-9-55(71-63)45-76(46-56-10-6-14-64(72-56)62-12-4-8-54(44-75)70-62)48-58-40-52(42-66(74-58)68(79)80)18-16-50-21-25-60(26-22-50)88-38-36-86-34-32-84-30-28-82-2/h3-14,19-26,39-42H,27-38,43-48H2,1-2H3,(H,77,78)(H,79,80)
• InChIKey: JQOHYJIVKZEMJP-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 213.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.47
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid (CID 102232789) is 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid is COCCOCCOCCSc1ccc(C#Cc2cc(CN3Cc4cccc(n4)-c4cccc(n4)CN(Cc4cc(C#Cc5ccc(SCCOCCOCCOC)cc5)cc(C(=O)O)n4)Cc4cccc(n4)-c4cccc(n4)C3)nc(C(=O)O)c2)cc1.

What is the InChIKey of 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid?

The InChIKey is JQOHYJIVKZEMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H68N8O10S2/c1-81-27-29-83-31-33-85-35-37-87-59-23-19-49(20-24-59)15-17-51-39-57(73-65(41-51)67(77)78)47-75-43-53-7-3-11-61(69-53)63-13-5-9-55(71-63)45-76(46-56-10-6-14-64(72-56)62-12-4-8-54(44-75)70-62)48-58-40-52(42-66(74-58)68(79)80)18-16-50-21-25-60(26-22-50)88-38-36-86-34-32-84-30-28-82-2/h3-14,19-26,39-42H,27-38,43-48H2,1-2H3,(H,77,78)(H,79,80).

What are the key properties of 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid?

6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 1221.47 g/mol, XLogP of 9.85, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[21-[[6-carboxy-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]-2-pyridinyl]methyl]-8,21,27,28,29,30-hexazapentacyclo[21.3.1.12,6.110,14.115,19]triaconta-1(26),2,4,6(30),10(29),11,13,15,17,19(28),23(27),24-dodecaen-8-yl]methyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]phenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 102232789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).