4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid

C60H38N12O16S4 — CID 58827615

About 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid

4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid (PubChem CID 58827615) has the molecular formula C60H38N12O16S4 and a molecular weight of 1311.30 g/mol. Its IUPAC name is 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid
• PubChem CID: 58827615
• Molecular Formula: C60H38N12O16S4
• Molecular Weight: 1311.30 g/mol
• Exact Mass: 1310.14
• IUPAC Name: 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid
• SMILES: O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(S(=O)(=O)Nc6ccc(C(=O)O)cc6)cc52)-c2ccc(S(=O)(=O)Nc5ccc(C(=O)O)cc5)cc2-4)c2ccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1
• InChI: InChI=1S/C60H38N12O16S4/c73-57(74)29-1-9-33(10-2-29)69-89(81,82)37-17-21-41-45(25-37)53-61-49(41)66-54-47-27-39(91(85,86)71-35-13-5-31(6-14-35)59(77)78)19-23-43(47)51(63-54)68-56-48-28-40(92(87,88)72-36-15-7-32(8-16-36)60(79)80)20-24-44(48)52(64-56)67-55-46-26-38(18-22-42(46)50(62-55)65-53)90(83,84)70-34-11-3-30(4-12-34)58(75)76/h1-28,69-72H,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H2,61,62,63,64,65,66,67,68)
• InChIKey: WEANXVMYKJOFQP-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 442.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1311.30
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid?

The IUPAC name of 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid (CID 58827615) is 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid.

What is the SMILES notation for 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid?

The canonical SMILES for 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid is O=C(O)c1ccc(NS(=O)(=O)c2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(S(=O)(=O)Nc6ccc(C(=O)O)cc6)cc52)-c2ccc(S(=O)(=O)Nc5ccc(C(=O)O)cc5)cc2-4)c2ccc(S(=O)(=O)Nc4ccc(C(=O)O)cc4)cc32)cc1.

What is the InChIKey of 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid?

The InChIKey is WEANXVMYKJOFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N12O16S4/c73-57(74)29-1-9-33(10-2-29)69-89(81,82)37-17-21-41-45(25-37)53-61-49(41)66-54-47-27-39(91(85,86)71-35-13-5-31(6-14-35)59(77)78)19-23-43(47)51(63-54)68-56-48-28-40(92(87,88)72-36-15-7-32(8-16-36)60(79)80)20-24-44(48)52(64-56)67-55-46-26-38(18-22-42(46)50(62-55)65-53)90(83,84)70-34-11-3-30(4-12-34)58(75)76/h1-28,69-72H,(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H2,61,62,63,64,65,66,67,68).

What are the key properties of 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid?

4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid has a molecular weight of 1311.30 g/mol, XLogP of 8.87, 16 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[15,24,33-tris[(4-carboxyphenyl)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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]sulfonylamino]benzoic acid is sourced from PubChem (CID 58827615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).