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

C45H43N7O8 — CID 23545486

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

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 (PubChem CID 23545486) has the molecular formula C45H43N7O8 and a molecular weight of 809.88 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.

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
• PubChem CID: 23545486
• Molecular Formula: C45H43N7O8
• Molecular Weight: 809.88 g/mol
• Exact Mass: 809.32
• 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
• 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
• InChI: InChI=1S/C45H43N7O8/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/h9-17H,7-8,18-23H2,1-6H3
• InChIKey: QSMJVQPLLPYQBE-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 191.81 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.88
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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?

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 (CID 23545486) 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.

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?

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 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.

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?

The InChIKey is QSMJVQPLLPYQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N7O8/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/h9-17H,7-8,18-23H2,1-6H3.

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?

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 has a molecular weight of 809.88 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 15 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 is sourced from PubChem (CID 23545486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).