27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

C37H49F3N4O6 — CID 123862374

About 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione

27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (PubChem CID 123862374) has the molecular formula C37H49F3N4O6 and a molecular weight of 702.82 g/mol. Its IUPAC name is 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

Molecular Properties

• Compound Name: 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• PubChem CID: 123862374
• Molecular Formula: C37H49F3N4O6
• Molecular Weight: 702.82 g/mol
• Exact Mass: 702.36
• IUPAC Name: 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione
• SMILES: CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3CCCCCc3nc4ccc(OC(F)(F)F)cc4nc3O2)C1C(=O)C(C)C
• InChI: InChI=1S/C37H49F3N4O6/c1-7-22-29-18-44(30(22)31(45)19(2)3)34(46)32(36(4,5)6)43-35(47)49-28-16-20-15-24(20)23(28)11-9-8-10-12-26-33(48-29)42-27-17-21(50-37(38,39)40)13-14-25(27)41-26/h13-14,17,19-20,22-24,28-30,32H,7-12,15-16,18H2,1-6H3,(H,43,47)
• InChIKey: SASWGYUKGZJOTR-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.82
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The IUPAC name of 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione (CID 123862374) is 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione.

What is the SMILES notation for 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The canonical SMILES for 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC4CC4C3CCCCCc3nc4ccc(OC(F)(F)F)cc4nc3O2)C1C(=O)C(C)C.

What is the InChIKey of 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

The InChIKey is SASWGYUKGZJOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3N4O6/c1-7-22-29-18-44(30(22)31(45)19(2)3)34(46)32(36(4,5)6)43-35(47)49-28-16-20-15-24(20)23(28)11-9-8-10-12-26-33(48-29)42-27-17-21(50-37(38,39)40)13-14-25(27)41-26/h13-14,17,19-20,22-24,28-30,32H,7-12,15-16,18H2,1-6H3,(H,43,47).

What are the key properties of 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione?

27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione has a molecular weight of 702.82 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-31-ethyl-30-(2-methylpropanoyl)-7-(trifluoromethoxy)-2,24-dioxa-4,11,26,29-tetrazahexacyclo[27.2.1.03,12.05,10.018,23.019,21]dotriaconta-3,5(10),6,8,11-pentaene-25,28-dione is sourced from PubChem (CID 123862374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).