[4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate

C58H92N2O16SSi — CID 88501075

About [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate

[4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate (PubChem CID 88501075) has the molecular formula C58H92N2O16SSi and a molecular weight of 1133.52 g/mol. Its IUPAC name is [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate
• PubChem CID: 88501075
• Molecular Formula: C58H92N2O16SSi
• Molecular Weight: 1133.52 g/mol
• Exact Mass: 1132.59
• IUPAC Name: [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate
• SMILES: CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OS(=O)(=O)c4ccccc4[N+](=O)[O-])C(OC)C3)C(C)C(O[Si](C(C)C)(C(C)C)C(C)C)CC1=O)C(C)CC2OC
• InChI: InChI=1S/C58H92N2O16SSi/c1-16-43-28-37(8)27-38(9)29-50(71-14)54-51(72-15)31-40(11)58(65,74-54)55(62)56(63)59-26-20-19-22-45(59)57(64)73-53(41(12)48(33-46(43)61)76-78(34(2)3,35(4)5)36(6)7)39(10)30-42-24-25-47(49(32-42)70-13)75-77(68,69)52-23-18-17-21-44(52)60(66)67/h17-18,21,23,28,30,34-36,38,40-43,45,47-51,53-54,65H,16,19-20,22,24-27,29,31-33H2,1-15H3/b37-28+,39-30?
• InChIKey: MINJPJSTIIMRPZ-ZJFHSJDLSA-N
• XLogP: 9.99
• TPSA: 233.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.52
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate?

The IUPAC name of [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate (CID 88501075) is [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate.

What is the SMILES notation for [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate?

The canonical SMILES for [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate is CCC1/C=C(\C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(OS(=O)(=O)c4ccccc4[N+](=O)[O-])C(OC)C3)C(C)C(O[Si](C(C)C)(C(C)C)C(C)C)CC1=O)C(C)CC2OC.

What is the InChIKey of [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate?

The InChIKey is MINJPJSTIIMRPZ-ZJFHSJDLSA-N. The full InChI is InChI=1S/C58H92N2O16SSi/c1-16-43-28-37(8)27-38(9)29-50(71-14)54-51(72-15)31-40(11)58(65,74-54)55(62)56(63)59-26-20-19-22-45(59)57(64)73-53(41(12)48(33-46(43)61)76-78(34(2)3,35(4)5)36(6)7)39(10)30-42-24-25-47(49(32-42)70-13)75-77(68,69)52-23-18-17-21-44(52)60(66)67/h17-18,21,23,28,30,34-36,38,40-43,45,47-51,53-54,65H,16,19-20,22,24-27,29,31-33H2,1-15H3/b37-28+,39-30?.

What are the key properties of [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate?

[4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate has a molecular weight of 1133.52 g/mol, XLogP of 9.99, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[(18E)-17-ethyl-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-14-tri(propan-2-yl)silyloxy-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 88501075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).