methyl (2S)-2-[(22S)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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

C39H47FN4O5 — CID 123617997

About methyl (2S)-2-[(22S)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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 123617997) has the molecular formula C39H47FN4O5 and a molecular weight of 670.83 g/mol. Its IUPAC name is methyl (2S)-2-[(22S)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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: 123617997
• Molecular Formula: C39H47FN4O5
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.35
• IUPAC Name: methyl (2S)-2-[(22S)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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)nc2cc3nn2c1N1CCC(C)(CC1)OCC=CC[C@H](C)Oc1ccc(C)c(F)c1-c1cccc-3c1
• InChI: InChI=1S/C39H47FN4O5/c1-24-15-16-30-33(34(24)40)28-14-11-13-27(22-28)29-23-31-41-26(3)32(35(37(45)46-8)49-38(4,5)6)36(44(31)42-29)43-19-17-39(7,18-20-43)47-21-10-9-12-25(2)48-30/h9-11,13-16,22-23,25,35H,12,17-21H2,1-8H3/t25-,35-/m0/s1
• InChIKey: KXXZPAYQXFUTGU-LHAPQZOASA-N
• XLogP: 7.95
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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 123617997) is methyl (2S)-2-[(22S)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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)nc2cc3nn2c1N1CCC(C)(CC1)OCC=CC[C@H](C)Oc1ccc(C)c(F)c1-c1cccc-3c1.

What is the InChIKey of methyl (2S)-2-[(22S)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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 KXXZPAYQXFUTGU-LHAPQZOASA-N. The full InChI is InChI=1S/C39H47FN4O5/c1-24-15-16-30-33(34(24)40)28-14-11-13-27(22-28)29-23-31-41-26(3)32(35(37(45)46-8)49-38(4,5)6)36(44(31)42-29)43-19-17-39(7,18-20-43)47-21-10-9-12-25(2)48-30/h9-11,13-16,22-23,25,35H,12,17-21H2,1-8H3/t25-,35-/m0/s1.

What are the key properties of methyl (2S)-2-[(22S)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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 670.83 g/mol, XLogP of 7.95, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(22S)-16-fluoro-4,17,22,28-tetramethyl-21,27-dioxa-1,5,7,8-tetrazahexacyclo[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 123617997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).