4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid

C60H61N11O6 — CID 10213792

About 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid

4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid (PubChem CID 10213792) has the molecular formula C60H61N11O6 and a molecular weight of 1032.22 g/mol. Its IUPAC name is 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid
• PubChem CID: 10213792
• Molecular Formula: C60H61N11O6
• Molecular Weight: 1032.22 g/mol
• Exact Mass: 1031.48
• IUPAC Name: 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid
• SMILES: O=C(O)c1ccc(Oc2ccc3c4nc5[nH]c(nc6nc(nc7nc(nc([nH]4)c3c2)-c2cc(OCCN3CCCCC3)ccc2-7)-c2cc(OCCN3CCCCC3)ccc2-6)c2cc(OCCN3CCCCC3)ccc52)cc1
• InChI: InChI=1S/C60H61N11O6/c72-60(73)38-10-12-39(13-11-38)77-43-17-21-47-51(37-43)59-63-53(47)61-52-44-18-14-40(74-31-28-69-22-4-1-5-23-69)34-48(44)56(62-52)64-54-45-19-15-41(75-32-29-70-24-6-2-7-25-70)35-49(45)57(65-54)66-55-46-20-16-42(36-50(46)58(67-55)68-59)76-33-30-71-26-8-3-9-27-71/h10-21,34-37H,1-9,22-33H2,(H,72,73)(H2,61,62,63,64,65,66,67,68)
• InChIKey: KWJMUDOVZMQXCU-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 192.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.22
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The IUPAC name of 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid (CID 10213792) is 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc3c4nc5[nH]c(nc6nc(nc7nc(nc([nH]4)c3c2)-c2cc(OCCN3CCCCC3)ccc2-7)-c2cc(OCCN3CCCCC3)ccc2-6)c2cc(OCCN3CCCCC3)ccc52)cc1.

What is the InChIKey of 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The InChIKey is KWJMUDOVZMQXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H61N11O6/c72-60(73)38-10-12-39(13-11-38)77-43-17-21-47-51(37-43)59-63-53(47)61-52-44-18-14-40(74-31-28-69-22-4-1-5-23-69)34-48(44)56(62-52)64-54-45-19-15-41(75-32-29-70-24-6-2-7-25-70)35-49(45)57(65-54)66-55-46-20-16-42(36-50(46)58(67-55)68-59)76-33-30-71-26-8-3-9-27-71/h10-21,34-37H,1-9,22-33H2,(H,72,73)(H2,61,62,63,64,65,66,67,68).

What are the key properties of 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid has a molecular weight of 1032.22 g/mol, XLogP of 10.95, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[16,25,34-tris(2-piperidin-1-ylethoxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid is sourced from PubChem (CID 10213792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).