15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid

C57H33N11O8S3 — CID 142736791

About 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid

15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid (PubChem CID 142736791) has the molecular formula C57H33N11O8S3 and a molecular weight of 1096.16 g/mol. Its IUPAC name is 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid.

Molecular Properties

• Compound Name: 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid
• PubChem CID: 142736791
• Molecular Formula: C57H33N11O8S3
• Molecular Weight: 1096.16 g/mol
• Exact Mass: 1095.17
• IUPAC Name: 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1-6)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc51)-c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1-4
• InChI: InChI=1S/C57H33N11O8S3/c69-57(70)34-13-17-38-42(27-34)53-58-49(38)60-54-44-29-36(78(73,74)67-25-22-32-8-2-5-11-47(32)67)15-19-40(44)51(62-54)64-56-45-30-37(79(75,76)68-26-23-33-9-3-6-12-48(33)68)16-20-41(45)52(65-56)63-55-43-28-35(14-18-39(43)50(59-53)61-55)77(71,72)66-24-21-31-7-1-4-10-46(31)66/h1-30H,(H,69,70)(H2,58,59,60,61,62,63,64,65)
• InChIKey: SDBRANJWMWEMSS-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 263.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1096.16
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid?

The IUPAC name of 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid (CID 142736791) is 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid.

What is the SMILES notation for 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid?

The canonical SMILES for 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid is O=C(O)c1ccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2c1)-c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1-6)c1ccc(S(=O)(=O)n2ccc3ccccc32)cc51)-c1ccc(S(=O)(=O)n2ccc3ccccc32)cc1-4.

What is the InChIKey of 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid?

The InChIKey is SDBRANJWMWEMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N11O8S3/c69-57(70)34-13-17-38-42(27-34)53-58-49(38)60-54-44-29-36(78(73,74)67-25-22-32-8-2-5-11-47(32)67)15-19-40(44)51(62-54)64-56-45-30-37(79(75,76)68-26-23-33-9-3-6-12-48(33)68)16-20-41(45)52(65-56)63-55-43-28-35(14-18-39(43)50(59-53)61-55)77(71,72)66-24-21-31-7-1-4-10-46(31)66/h1-30H,(H,69,70)(H2,58,59,60,61,62,63,64,65).

What are the key properties of 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid?

15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid has a molecular weight of 1096.16 g/mol, XLogP of 10.14, 7 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 15,24,33-tris(indol-1-ylsulfonyl)-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-nonadecaene-6-carboxylic acid is sourced from PubChem (CID 142736791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).