13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene

C66H57N3O6S3 — CID 134837852

About 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene

13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene (PubChem CID 134837852) has the molecular formula C66H57N3O6S3 and a molecular weight of 1084.40 g/mol. Its IUPAC name is 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene.

Molecular Properties

• Compound Name: 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene
• PubChem CID: 134837852
• Molecular Formula: C66H57N3O6S3
• Molecular Weight: 1084.40 g/mol
• Exact Mass: 1083.34
• IUPAC Name: 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene
• SMILES: Cc1ccc(S(=O)(=O)N2Cc3c4cc(c(C)c3C2)-c2cccc(c2)-c2c(cc(C)c3c2CN(S(=O)(=O)c2ccc(C)cc2)C3)-c2cccc(c2)-c2c(cc(C)c3c2CN(S(=O)(=O)c2ccc(C)cc2)C3)-c2cccc-4c2)cc1
• InChI: InChI=1S/C66H57N3O6S3/c1-40-16-22-52(23-17-40)76(70,71)67-35-60-44(5)29-58-49-13-9-15-51(32-49)66-57(28-43(4)59-34-68(39-64(59)66)77(72,73)53-24-18-41(2)19-25-53)48-12-7-11-47(30-48)56-33-55(46-10-8-14-50(31-46)65(58)63(60)38-67)45(6)61-36-69(37-62(56)61)78(74,75)54-26-20-42(3)21-27-54/h7-33H,34-39H2,1-6H3
• InChIKey: AERKOJQRKUCGCR-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 112.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.40
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene?

The IUPAC name of 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene (CID 134837852) is 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene.

What is the SMILES notation for 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene?

The canonical SMILES for 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene is Cc1ccc(S(=O)(=O)N2Cc3c4cc(c(C)c3C2)-c2cccc(c2)-c2c(cc(C)c3c2CN(S(=O)(=O)c2ccc(C)cc2)C3)-c2cccc(c2)-c2c(cc(C)c3c2CN(S(=O)(=O)c2ccc(C)cc2)C3)-c2cccc-4c2)cc1.

What is the InChIKey of 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene?

The InChIKey is AERKOJQRKUCGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57N3O6S3/c1-40-16-22-52(23-17-40)76(70,71)67-35-60-44(5)29-58-49-13-9-15-51(32-49)66-57(28-43(4)59-34-68(39-64(59)66)77(72,73)53-24-18-41(2)19-25-53)48-12-7-11-47(30-48)56-33-55(46-10-8-14-50(31-46)65(58)63(60)38-67)45(6)61-36-69(37-62(56)61)78(74,75)54-26-20-42(3)21-27-54/h7-33H,34-39H2,1-6H3.

What are the key properties of 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene?

13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene has a molecular weight of 1084.40 g/mol, XLogP of 13.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13,27,41-trimethyl-10,24,38-tris-(4-methylphenyl)sulfonyl-10,24,38-triazadecacyclo[33.6.1.12,6.116,20.130,34.07,15.08,12.021,29.022,26.036,40]pentatetraconta-1(42),2(45),3,5,7(15),8(12),13,16(44),17,19,21(29),22(26),27,30(43),31,33,35,40-octadecaene is sourced from PubChem (CID 134837852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).