[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] N-methyl-N-(2-phenylethyl)carbamate

C45H48F3N7O5 — CID 177326463

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] N-methyl-N-(2-phenylethyl)carbamate

[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] N-methyl-N-(2-phenylethyl)carbamate (PubChem CID 177326463) has the molecular formula C45H48F3N7O5 and a molecular weight of 823.92 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] N-methyl-N-(2-phenylethyl)carbamate.

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] N-methyl-N-(2-phenylethyl)carbamate
• PubChem CID: 177326463
• Molecular Formula: C45H48F3N7O5
• Molecular Weight: 823.92 g/mol
• Exact Mass: 823.37
• 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] N-methyl-N-(2-phenylethyl)carbamate
• SMILES: CN(CCc1ccccc1)C(=O)Oc1cc2c3c(c(F)ccc3c1)CCCOC(=O)NC1(C)CC(F)CN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c-2ncc13
• InChI: InChI=1S/C45H48F3N7O5/c1-44-23-30(46)25-54(26-44)40-34-24-49-38(37(48)39(34)50-41(51-40)59-27-45-15-7-17-55(45)18-8-16-45)33-22-31(60-43(57)53(2)19-14-28-9-4-3-5-10-28)21-29-12-13-35(47)32(36(29)33)11-6-20-58-42(56)52-44/h3-5,9-10,12-13,21-22,24,30H,6-8,11,14-20,23,25-27H2,1-2H3,(H,52,56)
• InChIKey: SWORUYFJVAKTST-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.92
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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] N-methyl-N-(2-phenylethyl)carbamate?

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] N-methyl-N-(2-phenylethyl)carbamate (CID 177326463) 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] N-methyl-N-(2-phenylethyl)carbamate.

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] N-methyl-N-(2-phenylethyl)carbamate?

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] N-methyl-N-(2-phenylethyl)carbamate is CN(CCc1ccccc1)C(=O)Oc1cc2c3c(c(F)ccc3c1)CCCOC(=O)NC1(C)CC(F)CN(C1)c1nc(OCC34CCCN3CCC4)nc3c(F)c-2ncc13.

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] N-methyl-N-(2-phenylethyl)carbamate?

The InChIKey is SWORUYFJVAKTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H48F3N7O5/c1-44-23-30(46)25-54(26-44)40-34-24-49-38(37(48)39(34)50-41(51-40)59-27-45-15-7-17-55(45)18-8-16-45)33-22-31(60-43(57)53(2)19-14-28-9-4-3-5-10-28)21-29-12-13-35(47)32(36(29)33)11-6-20-58-42(56)52-44/h3-5,9-10,12-13,21-22,24,30H,6-8,11,14-20,23,25-27H2,1-2H3,(H,52,56).

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] N-methyl-N-(2-phenylethyl)carbamate?

[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] N-methyl-N-(2-phenylethyl)carbamate has a molecular weight of 823.92 g/mol, XLogP of 7.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 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] N-methyl-N-(2-phenylethyl)carbamate is sourced from PubChem (CID 177326463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).