3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide

C45H72N4O6Si2 — CID 101350856

About 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide

3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide (PubChem CID 101350856) has the molecular formula C45H72N4O6Si2 and a molecular weight of 821.26 g/mol. Its IUPAC name is 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide
• PubChem CID: 101350856
• Molecular Formula: C45H72N4O6Si2
• Molecular Weight: 821.26 g/mol
• Exact Mass: 820.50
• IUPAC Name: 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide
• SMILES: CN(C)C(=O)CCOC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13
• InChI: InChI=1S/C45H72N4O6Si2/c1-40(2,3)56(11,12)54-33-28-36(55-57(13,14)41(4,5)6)43(8)35-22-24-42(7)31(30-53-27-23-37(50)46(9)10)20-21-34(42)45(35)26-25-44(43,29-33)48-38(51)47(39(52)49(45)48)32-18-16-15-17-19-32/h15-19,25-26,31,33-36H,20-24,27-30H2,1-14H3/t31-,33+,34-,35-,36+,42-,43+,44-,45+/m1/s1
• InChIKey: MHQPOYRBKGNLFF-MIOYNTOPSA-N
• XLogP: 8.29
• TPSA: 96.93 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.26
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide?

The IUPAC name of 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide (CID 101350856) is 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide is CN(C)C(=O)CCOC[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]12C)n1c(=O)n(-c2ccccc2)c(=O)n13.

What is the InChIKey of 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide?

The InChIKey is MHQPOYRBKGNLFF-MIOYNTOPSA-N. The full InChI is InChI=1S/C45H72N4O6Si2/c1-40(2,3)56(11,12)54-33-28-36(55-57(13,14)41(4,5)6)43(8)35-22-24-42(7)31(30-53-27-23-37(50)46(9)10)20-21-34(42)45(35)26-25-44(43,29-33)48-38(51)47(39(52)49(45)48)32-18-16-15-17-19-32/h15-19,25-26,31,33-36H,20-24,27-30H2,1-14H3/t31-,33+,34-,35-,36+,42-,43+,44-,45+/m1/s1.

What are the key properties of 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide?

3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide has a molecular weight of 821.26 g/mol, XLogP of 8.29, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1S,2R,5S,6S,9R,10R,11S,13R,15S)-11,13-bis[[tert-butyl(dimethyl)silyl]oxy]-6,10-dimethyl-17,19-dioxo-18-phenyl-16,18,20-triazahexacyclo[13.5.2.01,9.02,6.010,15.016,20]docos-21-en-5-yl]methoxy]-N,N-dimethylpropanamide is sourced from PubChem (CID 101350856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).