(3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide

C42H49N13O8 — CID 137253466

About (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide

(3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide (PubChem CID 137253466) has the molecular formula C42H49N13O8 and a molecular weight of 863.94 g/mol. Its IUPAC name is (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide.

Molecular Properties

• Compound Name: (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide
• PubChem CID: 137253466
• Molecular Formula: C42H49N13O8
• Molecular Weight: 863.94 g/mol
• Exact Mass: 863.38
• IUPAC Name: (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide
• SMILES: CCn1nc2cc1C(=O)Nc1nc3cc(C(N)=O)cc(OC)c3n1C/C=C/Cn1c(NC(=O)c3cc(C)nn3CC)nc3cc(C(N)=O)cc(c31)OCCCN1CCOCC1CO2
• InChI: InChI=1S/C42H49N13O8/c1-5-54-30(16-24(3)49-54)39(58)47-42-46-29-18-26(38(44)57)20-33-36(29)53(42)12-8-7-11-52-35-28(17-25(37(43)56)19-32(35)60-4)45-41(52)48-40(59)31-21-34(50-55(31)6-2)63-23-27-22-61-15-13-51(27)10-9-14-62-33/h7-8,16-21,27H,5-6,9-15,22-23H2,1-4H3,(H2,43,56)(H2,44,57)(H,45,48,59)(H,46,47,58)/b8-7+
• InChIKey: VGDFEACDQVYWEQ-BQYQJAHWSA-N
• XLogP: 2.96
• TPSA: 255.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.94
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide?

The IUPAC name of (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide (CID 137253466) is (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide.

What is the SMILES notation for (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide?

The canonical SMILES for (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide is CCn1nc2cc1C(=O)Nc1nc3cc(C(N)=O)cc(OC)c3n1C/C=C/Cn1c(NC(=O)c3cc(C)nn3CC)nc3cc(C(N)=O)cc(c31)OCCCN1CCOCC1CO2.

What is the InChIKey of (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide?

The InChIKey is VGDFEACDQVYWEQ-BQYQJAHWSA-N. The full InChI is InChI=1S/C42H49N13O8/c1-5-54-30(16-24(3)49-54)39(58)47-42-46-29-18-26(38(44)57)20-33-36(29)53(42)12-8-7-11-52-35-28(17-25(37(43)56)19-32(35)60-4)45-41(52)48-40(59)31-21-34(50-55(31)6-2)63-23-27-22-61-15-13-51(27)10-9-14-62-33/h7-8,16-21,27H,5-6,9-15,22-23H2,1-4H3,(H2,43,56)(H2,44,57)(H,45,48,59)(H,46,47,58)/b8-7+.

What are the key properties of (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide?

(3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide has a molecular weight of 863.94 g/mol, XLogP of 2.96, 7 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide is sourced from PubChem (CID 137253466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).