4-[[16,25,34-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-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid

C57H55N11O9 — CID 10191971

About 4-[[16,25,34-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(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 10191971) has the molecular formula C57H55N11O9 and a molecular weight of 1038.13 g/mol. Its IUPAC name is 4-[[16,25,34-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(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: 10191971
• Molecular Formula: C57H55N11O9
• Molecular Weight: 1038.13 g/mol
• Exact Mass: 1037.42
• IUPAC Name: 4-[[16,25,34-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-1,3,5,7,9,11,13(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(OCCN3CCOCC3)ccc2-7)-c2cc(OCCN3CCOCC3)ccc2-6)c2cc(OCCN3CCOCC3)ccc52)cc1
• InChI: InChI=1S/C57H55N11O9/c69-57(70)35-1-3-36(4-2-35)77-40-8-12-44-48(34-40)56-60-50(44)58-49-41-9-5-37(74-28-19-66-13-22-71-23-14-66)31-45(41)53(59-49)61-51-42-10-6-38(75-29-20-67-15-24-72-25-16-67)32-46(42)54(62-51)63-52-43-11-7-39(33-47(43)55(64-52)65-56)76-30-21-68-17-26-73-27-18-68/h1-12,31-34H,13-30H2,(H,69,70)(H2,58,59,60,61,62,63,64,65)
• InChIKey: ARHXUTZALUHCLK-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-[[16,25,34-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(18),14,16,19,21(38),22(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid (CID 10191971) is 4-[[16,25,34-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(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(OCCN3CCOCC3)ccc2-7)-c2cc(OCCN3CCOCC3)ccc2-6)c2cc(OCCN3CCOCC3)ccc52)cc1.

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

What are the key properties of 4-[[16,25,34-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-1,3,5,7,9,11,13(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-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-1,3,5,7,9,11,13(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 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-[[16,25,34-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-1,3,5,7,9,11,13(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 10191971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).