methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H47F2N3O5 — CID 118316345

About methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118316345) has the molecular formula C40H47F2N3O5 and a molecular weight of 687.83 g/mol. Its IUPAC name is methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 118316345
• Molecular Formula: C40H47F2N3O5
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.35
• IUPAC Name: methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2nc3cn2c1N1CCC(C)(CC1)OC/C=C\C[C@H](C)Oc1ccc(F)c(F)c1-c1cccc-3c1
• InChI: InChI=1S/C40H47F2N3O5/c1-24-12-9-10-21-48-40(7)17-19-44(20-18-40)37-32(35(38(46)47-8)50-39(4,5)6)25(2)26(3)36-43-30(23-45(36)37)27-13-11-14-28(22-27)33-31(49-24)16-15-29(41)34(33)42/h9-11,13-16,22-24,35H,12,17-21H2,1-8H3/b10-9-/t24-,35-/m0/s1
• InChIKey: PFQUOSHPEPZANP-AUKYCLERSA-N
• XLogP: 8.70
• TPSA: 74.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118316345) is methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)[C@@H](OC(C)(C)C)c1c(C)c(C)c2nc3cn2c1N1CCC(C)(CC1)OC/C=C\C[C@H](C)Oc1ccc(F)c(F)c1-c1cccc-3c1.

What is the InChIKey of methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is PFQUOSHPEPZANP-AUKYCLERSA-N. The full InChI is InChI=1S/C40H47F2N3O5/c1-24-12-9-10-21-48-40(7)17-19-44(20-18-40)37-32(35(38(46)47-8)50-39(4,5)6)25(2)26(3)36-43-30(23-45(36)37)27-13-11-14-28(22-27)33-31(49-24)16-15-29(41)34(33)42/h9-11,13-16,22-24,35H,12,17-21H2,1-8H3/b10-9-/t24-,35-/m0/s1.

What are the key properties of methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 687.83 g/mol, XLogP of 8.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(22S,24Z)-16,17-difluoro-4,5,22,28-tetramethyl-21,27-dioxa-1,7,34-triazahexacyclo[26.2.2.16,9.110,14.02,7.015,20]tetratriaconta-2,4,6(34),8,10(33),11,13,15(20),16,18,24-undecaen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118316345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).