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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid

C36H20N8O8 — CID 135971190

About 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid

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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid (PubChem CID 135971190) has the molecular formula C36H20N8O8 and a molecular weight of 692.60 g/mol. Its IUPAC name is 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid.

Molecular Properties

• Compound Name: 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid
• PubChem CID: 135971190
• Molecular Formula: C36H20N8O8
• Molecular Weight: 692.60 g/mol
• Exact Mass: 692.14
• IUPAC Name: 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid
• SMILES: O=C(O)C1=CC2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)C2C=C1)-c1cc(C(=O)O)ccc1-6)c1cc(C(=O)O)ccc51)-c1cc(C(=O)O)ccc1-4
• InChI: InChI=1S/C36H20N8O8/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29/h1-12,17,21H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44)
• InChIKey: VXCHJONKWRSFOF-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 258.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid?

The IUPAC name of 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid (CID 135971190) is 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid.

What is the SMILES notation for 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid?

The canonical SMILES for 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid is O=C(O)C1=CC2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)C2C=C1)-c1cc(C(=O)O)ccc1-6)c1cc(C(=O)O)ccc51)-c1cc(C(=O)O)ccc1-4.

What is the InChIKey of 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid?

The InChIKey is VXCHJONKWRSFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N8O8/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29/h1-12,17,21H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H2,37,38,39,40,41,42,43,44).

What are the key properties of 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid?

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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid has a molecular weight of 692.60 g/mol, XLogP of 4.98, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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(38),29,32,34-octadecaene-6,15,24,33-tetracarboxylic acid is sourced from PubChem (CID 135971190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).