diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane

C47H44F3N7O10 — CID 91121287

About diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane

diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane (PubChem CID 91121287) has the molecular formula C47H44F3N7O10 and a molecular weight of 923.90 g/mol. Its IUPAC name is diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane.

Molecular Properties

• Compound Name: diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane
• PubChem CID: 91121287
• Molecular Formula: C47H44F3N7O10
• Molecular Weight: 923.90 g/mol
• Exact Mass: 923.31
• IUPAC Name: diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane
• SMILES: CCOC(=O)c1cc(C(=O)OCC)c2nc1CN1Cc3cc(C(C)=O)cc(n3)-c3cc(C(C)=O)cc(n3)CN(Cc3cc(C(C)=O)cc(n3)-c3cc(C(C)=O)cc(n3)C1)C2.FC(F)(F)C1OO1
• InChI: InChI=1S/C45H43N7O8.C2HF3O2/c1-7-59-44(57)36-17-37(45(58)60-8-2)43-23-52-20-34-11-30(26(5)55)15-40(48-34)38-13-28(24(3)53)9-32(46-38)18-51(22-42(36)50-43)19-33-10-29(25(4)54)14-39(47-33)41-16-31(27(6)56)12-35(21-52)49-41;3-2(4,5)1-6-7-1/h9-17H,7-8,18-23H2,1-6H3;1H
• InChIKey: XOJZMINIXVRHTI-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 216.87 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.90
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane?

The IUPAC name of diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane (CID 91121287) is diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane.

What is the SMILES notation for diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane?

The canonical SMILES for diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane is CCOC(=O)c1cc(C(=O)OCC)c2nc1CN1Cc3cc(C(C)=O)cc(n3)-c3cc(C(C)=O)cc(n3)CN(Cc3cc(C(C)=O)cc(n3)-c3cc(C(C)=O)cc(n3)C1)C2.FC(F)(F)C1OO1.

What is the InChIKey of diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane?

The InChIKey is XOJZMINIXVRHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N7O8.C2HF3O2/c1-7-59-44(57)36-17-37(45(58)60-8-2)43-23-52-20-34-11-30(26(5)55)15-40(48-34)38-13-28(24(3)53)9-32(46-38)18-51(22-42(36)50-43)19-33-10-29(25(4)54)14-39(47-33)41-16-31(27(6)56)12-35(21-52)49-41;3-2(4,5)1-6-7-1/h9-17H,7-8,18-23H2,1-6H3;1H.

What are the key properties of diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane?

diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane has a molecular weight of 923.90 g/mol, XLogP of 7.03, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 5,10,18,23-tetraacetyl-1,14,34,35,36,37,38-heptazaheptacyclo[12.12.7.13,7.18,12.116,20.121,25.128,32]octatriaconta-3(38),4,6,8,10,12(37),16(36),17,19,21,23,25(35),28,30,32(34)-pentadecaene-29,31-dicarboxylate;3-(trifluoromethyl)dioxirane is sourced from PubChem (CID 91121287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).