[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] 3,3-dimethylazetidine-1-carboxylate

C41H46F3N7O5 — CID 177327034

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] 3,3-dimethylazetidine-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] 3,3-dimethylazetidine-1-carboxylate (PubChem CID 177327034) has the molecular formula C41H46F3N7O5 and a molecular weight of 773.86 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] 3,3-dimethylazetidine-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] 3,3-dimethylazetidine-1-carboxylate
• PubChem CID: 177327034
• Molecular Formula: C41H46F3N7O5
• Molecular Weight: 773.86 g/mol
• Exact Mass: 773.35
• 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] 3,3-dimethylazetidine-1-carboxylate
• SMILES: CC1(C)CN(C(=O)Oc2cc3c4c(c(F)ccc4c2)CCCOC(=O)NC2(C)CC(F)CN(C2)c2nc(OCC45CCCN4CCC5)nc4c(F)c-3ncc24)C1
• InChI: InChI=1S/C41H46F3N7O5/c1-39(2)20-50(21-39)38(53)56-26-15-24-8-9-30(43)27-7-4-14-54-37(52)48-40(3)17-25(42)19-49(22-40)35-29-18-45-33(28(16-26)31(24)27)32(44)34(29)46-36(47-35)55-23-41-10-5-12-51(41)13-6-11-41/h8-9,15-16,18,25H,4-7,10-14,17,19-23H2,1-3H3,(H,48,52)
• InChIKey: ZVYSBLIOZCQORN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.86
LogP ≤ 5	6.95
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] 3,3-dimethylazetidine-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] 3,3-dimethylazetidine-1-carboxylate (CID 177327034) 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] 3,3-dimethylazetidine-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] 3,3-dimethylazetidine-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] 3,3-dimethylazetidine-1-carboxylate is CC1(C)CN(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] 3,3-dimethylazetidine-1-carboxylate?

The InChIKey is ZVYSBLIOZCQORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N7O5/c1-39(2)20-50(21-39)38(53)56-26-15-24-8-9-30(43)27-7-4-14-54-37(52)48-40(3)17-25(42)19-49(22-40)35-29-18-45-33(28(16-26)31(24)27)32(44)34(29)46-36(47-35)55-23-41-10-5-12-51(41)13-6-11-41/h8-9,15-16,18,25H,4-7,10-14,17,19-23H2,1-3H3,(H,48,52).

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] 3,3-dimethylazetidine-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] 3,3-dimethylazetidine-1-carboxylate has a molecular weight of 773.86 g/mol, XLogP of 6.95, 4 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] 3,3-dimethylazetidine-1-carboxylate is sourced from PubChem (CID 177327034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).