26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione

C42H42N6O6 — CID 139039882

IUPAC26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione
SMILESCC(C)COc1cc2nc3c(cccc13)[nH]c(=O)c1cc(OCC(C)C)c3cccc([nH]c(=O)c4cc(OCC(C)C)c5cccc([nH]c2=O)c5n4)c3n1
InChIInChI=1S/C42H42N6O6/c1-22(2)19-52-34-16-31-40(49)47-29-14-8-11-26-36(54-21-24(5)6)18-33(45-38(26)29)42(51)48-30-15-9-12-27-35(53-20-23(3)4)17-32(44-39(27)30)41(50)46-28-13-7-10-25(34)37(28)43-31/h7-18,22-24H,19-21H2,1-6H3,(H,46,50)(H,47,49)(H,48,51)
InChIKeyWUYGBLPZBQRBOD-UHFFFAOYSA-N
MW726.83 g/mol
LogP7.65
Rot. Bonds9

About 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione

26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione (PubChem CID 139039882) has the molecular formula C42H42N6O6 and a molecular weight of 726.83 g/mol. Its IUPAC name is 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione.

Molecular Properties

Compound Name26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione
PubChem CID139039882
Molecular FormulaC42H42N6O6
Molecular Weight726.83 g/mol
Exact Mass726.32
IUPAC Name26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione
SMILESCC(C)COc1cc2nc3c(cccc13)[nH]c(=O)c1cc(OCC(C)C)c3cccc([nH]c(=O)c4cc(OCC(C)C)c5cccc([nH]c2=O)c5n4)c3n1
InChIInChI=1S/C42H42N6O6/c1-22(2)19-52-34-16-31-40(49)47-29-14-8-11-26-36(54-21-24(5)6)18-33(45-38(26)29)42(51)48-30-15-9-12-27-35(53-20-23(3)4)17-32(44-39(27)30)41(50)46-28-13-7-10-25(34)37(28)43-31/h7-18,22-24H,19-21H2,1-6H3,(H,46,50)(H,47,49)(H,48,51)
InChIKeyWUYGBLPZBQRBOD-UHFFFAOYSA-N
XLogP7.65
TPSA164.94 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione?
The IUPAC name of 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione (CID 139039882) is 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione.
What is the SMILES notation for 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione?
The canonical SMILES for 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione is CC(C)COc1cc2nc3c(cccc13)[nH]c(=O)c1cc(OCC(C)C)c3cccc([nH]c(=O)c4cc(OCC(C)C)c5cccc([nH]c2=O)c5n4)c3n1.
What is the InChIKey of 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione?
The InChIKey is WUYGBLPZBQRBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42N6O6/c1-22(2)19-52-34-16-31-40(49)47-29-14-8-11-26-36(54-21-24(5)6)18-33(45-38(26)29)42(51)48-30-15-9-12-27-35(53-20-23(3)4)17-32(44-39(27)30)41(50)46-28-13-7-10-25(34)37(28)43-31/h7-18,22-24H,19-21H2,1-6H3,(H,46,50)(H,47,49)(H,48,51).
What are the key properties of 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione?
26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione has a molecular weight of 726.83 g/mol, XLogP of 7.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 26,33,35-tris(2-methylpropoxy)-2,5,12,15,22,32-hexazaheptacyclo[22.6.2.24,7.214,17.06,11.016,21.027,31]hexatriaconta-1(30),4(36),5,7(35),8,10,14(34),15,17(33),18,20,24,26,28,31-pentadecaene-3,13,23-trione is sourced from PubChem (CID 139039882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).