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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide

C32H21N11O6S3 — CID 135795168

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide (PubChem CID 135795168) has the molecular formula C32H21N11O6S3 and a molecular weight of 751.79 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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide.

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide
• PubChem CID: 135795168
• Molecular Formula: C32H21N11O6S3
• Molecular Weight: 751.79 g/mol
• Exact Mass: 751.08
• 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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide
• SMILES: NS(=O)(=O)c1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c(S(N)(=O)=O)c1S(N)(=O)=O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
• InChI: InChI=1S/C32H21N11O6S3/c33-50(44,45)21-13-20-22(24(52(35,48)49)23(21)51(34,46)47)32-42-30-19-12-6-5-11-18(19)28(40-30)38-26-15-8-2-1-7-14(15)25(36-26)37-27-16-9-3-4-10-17(16)29(39-27)41-31(20)43-32/h1-13H,(H2,33,44,45)(H2,34,46,47)(H2,35,48,49)(H2,36,37,38,39,40,41,42,43)
• InChIKey: SPAWFLUZJNYJLQ-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 289.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.79
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide?

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide (CID 135795168) 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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide.

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide?

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide is NS(=O)(=O)c1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c(S(N)(=O)=O)c1S(N)(=O)=O)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide?

The InChIKey is SPAWFLUZJNYJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N11O6S3/c33-50(44,45)21-13-20-22(24(52(35,48)49)23(21)51(34,46)47)32-42-30-19-12-6-5-11-18(19)28(40-30)38-26-15-8-2-1-7-14(15)25(36-26)37-27-16-9-3-4-10-17(16)29(39-27)41-31(20)43-32/h1-13H,(H2,33,44,45)(H2,34,46,47)(H2,35,48,49)(H2,36,37,38,39,40,41,42,43).

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide?

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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide has a molecular weight of 751.79 g/mol, XLogP of 2.81, 3 rotatable bonds, 5 hydrogen bond donors, and 12 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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,6,7-trisulfonamide is sourced from PubChem (CID 135795168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).