tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde

C73H86F3N15O12 — CID 159246542

About tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde

tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde (PubChem CID 159246542) has the molecular formula C73H86F3N15O12 and a molecular weight of 1423.58 g/mol. Its IUPAC name is tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159246542
• Molecular Formula: C73H86F3N15O12
• Molecular Weight: 1423.58 g/mol
• Exact Mass: 1422.66
• IUPAC Name: tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde
• SMILES: C.CO.Cc1ccc2c(c1)OC/C=C/Cn1cnnc1-c1cccc(n1)N(C(=O)OC(C)(C)C)C2=O.Cc1ccc2c(c1)OCCCCn1cnnc1-c1cccc(n1)N(C(=O)OC(C)(C)C)C2=O.Cc1ccc2c(c1)OCCCCn1cnnc1-c1cccc(n1)NC2=O.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C24H27N5O4.C24H25N5O4.C19H19N5O2.C2HF3O.C2H6.CH4O.CH4/c2*1-16-10-11-17-19(14-16)32-13-6-5-12-28-15-25-27-21(28)18-8-7-9-20(26-18)29(22(17)30)23(31)33-24(2,3)4;1-13-7-8-14-16(11-13)26-10-3-2-9-24-12-20-23-18(24)15-5-4-6-17(21-15)22-19(14)25;3-2(4,5)1-6;2*1-2;/h7-11,14-15H,5-6,12-13H2,1-4H3;5-11,14-15H,12-13H2,1-4H3;4-8,11-12H,2-3,9-10H2,1H3,(H,21,22,25);1H;1-2H3;2H,1H3;1H4/b;6-5+;;;;;/i;;;;1D
• InChIKey: KUTFHUCVBJALRE-TYZYBJRYSA-N
• XLogP: 13.67
• TPSA: 318.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1423.58
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde (CID 159246542) is tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde is C.CO.Cc1ccc2c(c1)OC/C=C/Cn1cnnc1-c1cccc(n1)N(C(=O)OC(C)(C)C)C2=O.Cc1ccc2c(c1)OCCCCn1cnnc1-c1cccc(n1)N(C(=O)OC(C)(C)C)C2=O.Cc1ccc2c(c1)OCCCCn1cnnc1-c1cccc(n1)NC2=O.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde?

The InChIKey is KUTFHUCVBJALRE-TYZYBJRYSA-N. The full InChI is InChI=1S/C24H27N5O4.C24H25N5O4.C19H19N5O2.C2HF3O.C2H6.CH4O.CH4/c2*1-16-10-11-17-19(14-16)32-13-6-5-12-28-15-25-27-21(28)18-8-7-9-20(26-18)29(22(17)30)23(31)33-24(2,3)4;1-13-7-8-14-16(11-13)26-10-3-2-9-24-12-20-23-18(24)15-5-4-6-17(21-15)22-19(14)25;3-2(4,5)1-6;2*1-2;/h7-11,14-15H,5-6,12-13H2,1-4H3;5-11,14-15H,12-13H2,1-4H3;4-8,11-12H,2-3,9-10H2,1H3,(H,21,22,25);1H;1-2H3;2H,1H3;1H4/b;6-5+;;;;;/i;;;;1D;;.

What are the key properties of tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde?

tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde has a molecular weight of 1423.58 g/mol, XLogP of 13.67, 0 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (8E)-14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl 14-methyl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;deuterioethane;methane;methanol;14-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159246542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).