2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate

C62H68F6N14O15 — CID 158178761

About 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate

2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate (PubChem CID 158178761) has the molecular formula C62H68F6N14O15 and a molecular weight of 1363.30 g/mol. Its IUPAC name is 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate
• PubChem CID: 158178761
• Molecular Formula: C62H68F6N14O15
• Molecular Weight: 1363.30 g/mol
• Exact Mass: 1362.49
• IUPAC Name: 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate
• SMILES: CC1(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN(C(=O)C(=O)O)C1.COC(=O)C(=O)N1CCCOc2ccc(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/C33H36F3N7O9.C29H32F3N7O6/c1-32(2)17-39-26(44)21-8-11-24(38-16-21)43(28(46)30(48)50-4)25-14-23(40-31(41-25)52-19-33(34,35)36)37-15-20-6-9-22(10-7-20)51-13-5-12-42(18-32)27(45)29(47)49-3;1-28(2)15-35-24(40)19-6-9-21(34-14-19)36-23-12-22(37-27(38-23)45-17-29(30,31)32)33-13-18-4-7-20(8-5-18)44-11-3-10-39(16-28)25(41)26(42)43/h6-11,14,16H,5,12-13,15,17-19H2,1-4H3,(H,39,44)(H,37,40,41);4-9,12,14H,3,10-11,13,15-17H2,1-2H3,(H,35,40)(H,42,43)(H2,33,34,36,37,38)
• InChIKey: FYHYWASCZDRCEH-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 359.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 4
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1363.30
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate?

The IUPAC name of 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate (CID 158178761) is 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate.

What is the SMILES notation for 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate?

The canonical SMILES for 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate is CC1(C)CNC(=O)c2ccc(nc2)Nc2cc(nc(OCC(F)(F)F)n2)NCc2ccc(cc2)OCCCN(C(=O)C(=O)O)C1.COC(=O)C(=O)N1CCCOc2ccc(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 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate?

The InChIKey is FYHYWASCZDRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N7O9.C29H32F3N7O6/c1-32(2)17-39-26(44)21-8-11-24(38-16-21)43(28(46)30(48)50-4)25-14-23(40-31(41-25)52-19-33(34,35)36)37-15-20-6-9-22(10-7-20)51-13-5-12-42(18-32)27(45)29(47)49-3;1-28(2)15-35-24(40)19-6-9-21(34-14-19)36-23-12-22(37-27(38-23)45-17-29(30,31)32)33-13-18-4-7-20(8-5-18)44-11-3-10-39(16-28)25(41)26(42)43/h6-11,14,16H,5,12-13,15,17-19H2,1-4H3,(H,39,44)(H,37,40,41);4-9,12,14H,3,10-11,13,15-17H2,1-2H3,(H,35,40)(H,42,43)(H2,33,34,36,37,38).

What are the key properties of 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate?

2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate has a molecular weight of 1363.30 g/mol, XLogP of 6.42, 4 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[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-18-yl]-2-oxoacetic acid;methyl 2-[2-(2-methoxy-2-oxoacetyl)-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-18-yl]-2-oxoacetate is sourced from PubChem (CID 158178761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).