2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide

C57H88N2O12Si — CID 57266301

About 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide

2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide (PubChem CID 57266301) has the molecular formula C57H88N2O12Si and a molecular weight of 1021.42 g/mol. Its IUPAC name is 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide
• PubChem CID: 57266301
• Molecular Formula: C57H88N2O12Si
• Molecular Weight: 1021.42 g/mol
• Exact Mass: 1020.61
• IUPAC Name: 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide
• SMILES: CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(=CC(=O)Nc4ccccc4)C(OC)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C57H88N2O12Si/c1-15-41-28-35(2)27-36(3)29-48(67-11)52-49(68-12)31-38(5)57(65,70-52)53(62)54(63)59-26-20-19-23-44(59)55(64)69-51(39(6)46(34-45(41)60)71-72(13,14)56(7,8)9)37(4)30-40-24-25-42(47(32-40)66-10)33-50(61)58-43-21-17-16-18-22-43/h16-18,21-22,28,30,33,36,38-41,44,46-49,51-52,65H,15,19-20,23-27,29,31-32,34H2,1-14H3,(H,58,61)
• InChIKey: LREOEMGLXFEZSZ-UHFFFAOYSA-N
• XLogP: 9.71
• TPSA: 176.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1021.42
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide?

The IUPAC name of 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide (CID 57266301) is 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide.

What is the SMILES notation for 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide?

The canonical SMILES for 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide is CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(=CC(=O)Nc4ccccc4)C(OC)C3)C(C)C(O[Si](C)(C)C(C)(C)C)CC1=O)C(C)CC2OC.

What is the InChIKey of 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide?

The InChIKey is LREOEMGLXFEZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H88N2O12Si/c1-15-41-28-35(2)27-36(3)29-48(67-11)52-49(68-12)31-38(5)57(65,70-52)53(62)54(63)59-26-20-19-23-44(59)55(64)69-51(39(6)46(34-45(41)60)71-72(13,14)56(7,8)9)37(4)30-40-24-25-42(47(32-40)66-10)33-50(61)58-43-21-17-16-18-22-43/h16-18,21-22,28,30,33,36,38-41,44,46-49,51-52,65H,15,19-20,23-27,29,31-32,34H2,1-14H3,(H,58,61).

What are the key properties of 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide?

2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide has a molecular weight of 1021.42 g/mol, XLogP of 9.71, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[14-[tert-butyl(dimethyl)silyl]oxy-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexylidene]-N-phenylacetamide is sourced from PubChem (CID 57266301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).