3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate

C40H44N2O8Si — CID 68530168

About 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate

3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate (PubChem CID 68530168) has the molecular formula C40H44N2O8Si and a molecular weight of 708.88 g/mol. Its IUPAC name is 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate.

Molecular Properties

• Compound Name: 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate
• PubChem CID: 68530168
• Molecular Formula: C40H44N2O8Si
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.29
• IUPAC Name: 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate
• SMILES: CCC1(OC(=O)OCc2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)CCCOC(=O)C1CCC1
• InChI: InChI=1S/C40H44N2O8Si/c1-4-40(50-39(46)49-24-26-12-6-5-7-13-26)32-22-34-35-30(23-42(34)36(43)31(32)25-48-38(40)45)28(29-16-8-9-17-33(29)41-35)18-21-51(2,3)20-11-19-47-37(44)27-14-10-15-27/h5-9,12-13,16-17,22,27H,4,10-11,14-15,18-21,23-25H2,1-3H3
• InChIKey: ZFQQXBNOGGEZQE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 123.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate?

The IUPAC name of 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate (CID 68530168) is 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate.

What is the SMILES notation for 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate?

The canonical SMILES for 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate is CCC1(OC(=O)OCc2ccccc2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)CCCOC(=O)C1CCC1.

What is the InChIKey of 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate?

The InChIKey is ZFQQXBNOGGEZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2O8Si/c1-4-40(50-39(46)49-24-26-12-6-5-7-13-26)32-22-34-35-30(23-42(34)36(43)31(32)25-48-38(40)45)28(29-16-8-9-17-33(29)41-35)18-21-51(2,3)20-11-19-47-37(44)27-14-10-15-27/h5-9,12-13,16-17,22,27H,4,10-11,14-15,18-21,23-25H2,1-3H3.

What are the key properties of 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate?

3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate has a molecular weight of 708.88 g/mol, XLogP of 7.43, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(19-ethyl-14,18-dioxo-19-phenylmethoxycarbonyloxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl)ethyl-dimethylsilyl]propyl cyclobutanecarboxylate is sourced from PubChem (CID 68530168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).