[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C44H48F6N8O6 — CID 177327352

About [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate

[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 177327352) has the molecular formula C44H48F6N8O6 and a molecular weight of 898.91 g/mol. Its IUPAC name is [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
• PubChem CID: 177327352
• Molecular Formula: C44H48F6N8O6
• Molecular Weight: 898.91 g/mol
• Exact Mass: 898.36
• IUPAC Name: [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate
• SMILES: CN(C)C(=O)C1(C(F)(F)F)CCN(C(=O)Oc2cc3c4c(c(F)ccc4c2)CCCOC(=O)NC2(C)CC(F)CN(C2)c2nc(OCC45CCCN4CCC5)nc4c(F)c-3ncc24)C1
• InChI: InChI=1S/C44H48F6N8O6/c1-41-19-26(45)21-57(22-41)36-30-20-51-34(33(47)35(30)52-38(53-36)63-24-42-10-5-13-58(42)14-6-11-42)29-18-27(17-25-8-9-31(46)28(32(25)29)7-4-16-62-39(60)54-41)64-40(61)56-15-12-43(23-56,44(48,49)50)37(59)55(2)3/h8-9,17-18,20,26H,4-7,10-16,19,21-24H2,1-3H3,(H,54,60)
• InChIKey: MVYGXMARWGXAFZ-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 142.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.91
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?

The IUPAC name of [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 177327352) is [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CN(C)C(=O)C1(C(F)(F)F)CCN(C(=O)Oc2cc3c4c(c(F)ccc4c2)CCCOC(=O)NC2(C)CC(F)CN(C2)c2nc(OCC45CCCN4CCC5)nc4c(F)c-3ncc24)C1.

What is the InChIKey of [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?

The InChIKey is MVYGXMARWGXAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F6N8O6/c1-41-19-26(45)21-57(22-41)36-30-20-51-34(33(47)35(30)52-38(53-36)63-24-42-10-5-13-58(42)14-6-11-42)29-18-27(17-25-8-9-31(46)28(32(25)29)7-4-16-62-39(60)54-41)64-40(61)56-15-12-43(23-56,44(48,49)50)37(59)55(2)3/h8-9,17-18,20,26H,4-7,10-16,19,21-24H2,1-3H3,(H,54,60).

What are the key properties of [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate?

[13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 898.91 g/mol, XLogP of 6.95, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [13,23,32-trifluoro-8-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 3-(dimethylcarbamoyl)-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177327352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).