methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate

C33H38F3N7O8 — CID 123281118

About methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate

methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate (PubChem CID 123281118) has the molecular formula C33H38F3N7O8 and a molecular weight of 717.70 g/mol. Its IUPAC name is methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate
• PubChem CID: 123281118
• Molecular Formula: C33H38F3N7O8
• Molecular Weight: 717.70 g/mol
• Exact Mass: 717.27
• IUPAC Name: methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate
• SMILES: COC(=O)CN1CCCOc2ccc(cc2)CNc2cc(nc(OCC(F)(F)F)n2)N(C(=O)C(=O)OC)c2ccc(cn2)C(=O)NCC(C)(C)C1
• InChI: InChI=1S/C33H38F3N7O8/c1-32(2)18-39-28(45)22-8-11-25(38-16-22)43(29(46)30(47)49-4)26-14-24(40-31(41-26)51-20-33(34,35)36)37-15-21-6-9-23(10-7-21)50-13-5-12-42(19-32)17-27(44)48-3/h6-11,14,16H,5,12-13,15,17-20H2,1-4H3,(H,39,45)(H,37,40,41)
• InChIKey: LSKMFJQMFSYXLU-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 174.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.70
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate (CID 123281118) is methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate is COC(=O)CN1CCCOc2ccc(cc2)CNc2cc(nc(OCC(F)(F)F)n2)N(C(=O)C(=O)OC)c2ccc(cn2)C(=O)NCC(C)(C)C1.

What is the InChIKey of methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate?

The InChIKey is LSKMFJQMFSYXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O8/c1-32(2)18-39-28(45)22-8-11-25(38-16-22)43(29(46)30(47)49-4)26-14-24(40-31(41-26)51-20-33(34,35)36)37-15-21-6-9-23(10-7-21)50-13-5-12-42(19-32)17-27(44)48-3/h6-11,14,16H,5,12-13,15,17-20H2,1-4H3,(H,39,45)(H,37,40,41).

What are the key properties of methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate?

methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate has a molecular weight of 717.70 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[18-(2-methoxy-2-oxoethyl)-20,20-dimethyl-23-oxo-5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,18,22,26-heptazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3,5,7(31),10(30),11,13(29),24,27-nonaen-2-yl]-2-oxoacetate is sourced from PubChem (CID 123281118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).