33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

C40H27N9O14S5 — CID 135565375

About 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid

33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (PubChem CID 135565375) has the molecular formula C40H27N9O14S5 and a molecular weight of 1018.04 g/mol. Its IUPAC name is 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.

Molecular Properties

• Compound Name: 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
• PubChem CID: 135565375
• Molecular Formula: C40H27N9O14S5
• Molecular Weight: 1018.04 g/mol
• Exact Mass: 1017.03
• IUPAC Name: 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid
• SMILES: O=S(=O)(O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)O)ccc51)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)CCO)cc2)ccc41)-c1cc(S(=O)(=O)O)ccc1-3
• InChI: InChI=1S/C40H27N9O14S5/c50-13-14-64(51,52)20-3-1-19(2-4-20)49-65(53,54)21-5-9-25-29(15-21)37-41-33(25)43-38-31-17-23(67(58,59)60)7-11-27(31)35(45-38)47-40-32-18-24(68(61,62)63)8-12-28(32)36(48-40)46-39-30-16-22(66(55,56)57)6-10-26(30)34(42-37)44-39/h1-12,15-18,49-50H,13-14H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,41,42,43,44,45,46,47,48)
• InChIKey: HKTAMWNYHWZEFD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 372.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.04
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The IUPAC name of 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid (CID 135565375) is 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid.

What is the SMILES notation for 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The canonical SMILES for 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is O=S(=O)(O)c1ccc2c(c1)-c1nc3nc(nc4[nH]c(nc5[nH]c(nc-2n1)c1cc(S(=O)(=O)O)ccc51)c1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)CCO)cc2)ccc41)-c1cc(S(=O)(=O)O)ccc1-3.

What is the InChIKey of 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

The InChIKey is HKTAMWNYHWZEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N9O14S5/c50-13-14-64(51,52)20-3-1-19(2-4-20)49-65(53,54)21-5-9-25-29(15-21)37-41-33(25)43-38-31-17-23(67(58,59)60)7-11-27(31)35(45-38)47-40-32-18-24(68(61,62)63)8-12-28(32)36(48-40)46-39-30-16-22(66(55,56)57)6-10-26(30)34(42-37)44-39/h1-12,15-18,49-50H,13-14H2,(H,55,56,57)(H,58,59,60)(H,61,62,63)(H2,41,42,43,44,45,46,47,48).

What are the key properties of 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid?

33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid has a molecular weight of 1018.04 g/mol, XLogP of 4.18, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 33-[[4-(2-hydroxyethylsulfonyl)phenyl]sulfamoyl]-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene-6,15,24-trisulfonic acid is sourced from PubChem (CID 135565375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).