4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid

C57H55N11O9 — CID 10307213

About 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid

4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid (PubChem CID 10307213) has the molecular formula C57H55N11O9 and a molecular weight of 1038.13 g/mol. Its IUPAC name is 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid
• PubChem CID: 10307213
• Molecular Formula: C57H55N11O9
• Molecular Weight: 1038.13 g/mol
• Exact Mass: 1037.42
• IUPAC Name: 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid
• SMILES: O=C(O)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4[nH]c(nc5nc(n2)-c2c(OCCN6CCOCC6)cccc2-5)c2c(OCCN5CCOCC5)cccc42)c2cccc(OCCN4CCOCC4)c32)cc1
• InChI: InChI=1S/C57H55N11O9/c69-57(70)35-10-12-36(13-11-35)77-37-14-15-38-42(34-37)53-58-49(38)60-54-46-39(4-1-7-43(46)74-31-22-66-16-25-71-26-17-66)50(61-54)59-51-40-5-2-8-44(75-32-23-67-18-27-72-28-19-67)47(40)55(62-51)63-52-41-6-3-9-45(48(41)56(64-52)65-53)76-33-24-68-20-29-73-30-21-68/h1-15,34H,16-33H2,(H,69,70)(H2,58,59,60,61,62,63,64,65)
• InChIKey: VMRNHFCKEJIRHO-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 220.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.13
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The IUPAC name of 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid (CID 10307213) is 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4[nH]c(nc5nc(n2)-c2c(OCCN6CCOCC6)cccc2-5)c2c(OCCN5CCOCC5)cccc42)c2cccc(OCCN4CCOCC4)c32)cc1.

What is the InChIKey of 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The InChIKey is VMRNHFCKEJIRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H55N11O9/c69-57(70)35-10-12-36(13-11-35)77-37-14-15-38-42(34-37)53-58-49(38)60-54-46-39(4-1-7-43(46)74-31-22-66-16-25-71-26-17-66)50(61-54)59-51-40-5-2-8-44(75-32-23-67-18-27-72-28-19-67)47(40)55(62-51)63-52-41-6-3-9-45(48(41)56(64-52)65-53)76-33-24-68-20-29-73-30-21-68/h1-15,34H,16-33H2,(H,69,70)(H2,58,59,60,61,62,63,64,65).

What are the key properties of 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid has a molecular weight of 1038.13 g/mol, XLogP of 7.49, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[14,26,35-tris(2-morpholin-4-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid is sourced from PubChem (CID 10307213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).