32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid

C38H23N9O14S5 — CID 170853834

About 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid

32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid (PubChem CID 170853834) has the molecular formula C38H23N9O14S5 and a molecular weight of 989.99 g/mol. Its IUPAC name is 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid.

Molecular Properties

• Compound Name: 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid
• PubChem CID: 170853834
• Molecular Formula: C38H23N9O14S5
• Molecular Weight: 989.99 g/mol
• Exact Mass: 989.00
• IUPAC Name: 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid
• SMILES: O=S(=O)(O)c1ccc(NS(=O)(=O)c2cccc3c4nc5nc(nc6nc(nc7nc([nH]c([nH]4)c23)-c2cccc(S(=O)(=O)O)c2-7)-c2cccc(S(=O)(=O)O)c2-6)-c2cccc(S(=O)(=O)O)c2-5)cc1
• InChI: InChI=1S/C38H23N9O14S5/c48-62(49,47-17-13-15-18(16-14-17)63(50,51)52)23-9-1-5-19-27(23)35-39-31(19)41-36-29-21(7-3-11-25(29)65(56,57)58)33(43-36)45-38-30-22(8-4-12-26(30)66(59,60)61)34(46-38)44-37-28-20(32(40-35)42-37)6-2-10-24(28)64(53,54)55/h1-16,47H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,39,40,41,42,43,44,45,46)
• InChIKey: NUYHKCQJNFNZSI-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 372.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.99
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid?

The IUPAC name of 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid (CID 170853834) is 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid.

What is the SMILES notation for 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid?

The canonical SMILES for 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid is O=S(=O)(O)c1ccc(NS(=O)(=O)c2cccc3c4nc5nc(nc6nc(nc7nc([nH]c([nH]4)c23)-c2cccc(S(=O)(=O)O)c2-7)-c2cccc(S(=O)(=O)O)c2-6)-c2cccc(S(=O)(=O)O)c2-5)cc1.

What is the InChIKey of 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid?

The InChIKey is NUYHKCQJNFNZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N9O14S5/c48-62(49,47-17-13-15-18(16-14-17)63(50,51)52)23-9-1-5-19-27(23)35-39-31(19)41-36-29-21(7-3-11-25(29)65(56,57)58)33(43-36)45-38-30-22(8-4-12-26(30)66(59,60)61)34(46-38)44-37-28-20(32(40-35)42-37)6-2-10-24(28)64(53,54)55/h1-16,47H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H2,39,40,41,42,43,44,45,46).

What are the key properties of 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid?

32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid has a molecular weight of 989.99 g/mol, XLogP of 4.56, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 32-[(4-sulfophenyl)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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-5,14,23-trisulfonic acid is sourced from PubChem (CID 170853834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).