17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone

C108H87N3O12 — CID 134958211

About 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone

17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone (PubChem CID 134958211) has the molecular formula C108H87N3O12 and a molecular weight of 1618.89 g/mol. Its IUPAC name is 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone.

Molecular Properties

• Compound Name: 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone
• PubChem CID: 134958211
• Molecular Formula: C108H87N3O12
• Molecular Weight: 1618.89 g/mol
• Exact Mass: 1617.63
• IUPAC Name: 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone
• SMILES: COc1ccc(OC)c2c3ccc(c12)-c1ccc(cc1)-c1ccc(c2c1C(=O)N(C(C)(C)C)C2=O)-c1ccc(cc1)-c1ccc(c2c(OC)ccc(OC)c12)-c1ccc(cc1)-c1ccc(c2c1C(=O)N(C(C)(C)C)C2=O)-c1ccc(cc1)-c1ccc(c2c(OC)ccc(OC)c12)-c1ccc(cc1)-c1ccc(c2c1C(=O)N(C(C)(C)C)C2=O)-c1ccc-3cc1
• InChI: InChI=1S/C108H87N3O12/c1-106(2,3)109-100(112)94-76-46-47-77(95(94)101(109)113)65-30-18-59(19-31-65)71-41-43-73(91-85(121-13)55-53-83(119-11)89(71)91)61-22-34-67(35-23-61)79-49-51-81(99-97(79)103(115)111(105(99)117)108(7,8)9)69-38-26-63(27-39-69)75-45-44-74(92-86(122-14)56-57-87(123-15)93(75)92)62-24-36-68(37-25-62)80-50-48-78(96-98(80)104(116)110(102(96)114)107(4,5)6)66-32-20-60(21-33-66)72-42-40-70(58-16-28-64(76)29-17-58)88-82(118-10)52-54-84(120-12)90(72)88/h16-57H,1-15H3/b70-58-,71-59-,72-60-,73-61-,74-62-,75-63-,76-64-,77-65+,78-66-,79-67+,80-68+,81-69+
• InChIKey: YMEVSVSMWDYHTE-DHGMGPJASA-N
• XLogP: 24.70
• TPSA: 167.52 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1618.89
LogP ≤ 5	24.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone?

The IUPAC name of 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone (CID 134958211) is 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone.

What is the SMILES notation for 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone?

The canonical SMILES for 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone is COc1ccc(OC)c2c3ccc(c12)-c1ccc(cc1)-c1ccc(c2c1C(=O)N(C(C)(C)C)C2=O)-c1ccc(cc1)-c1ccc(c2c(OC)ccc(OC)c12)-c1ccc(cc1)-c1ccc(c2c1C(=O)N(C(C)(C)C)C2=O)-c1ccc(cc1)-c1ccc(c2c(OC)ccc(OC)c12)-c1ccc(cc1)-c1ccc(c2c1C(=O)N(C(C)(C)C)C2=O)-c1ccc-3cc1.

What is the InChIKey of 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone?

The InChIKey is YMEVSVSMWDYHTE-DHGMGPJASA-N. The full InChI is InChI=1S/C108H87N3O12/c1-106(2,3)109-100(112)94-76-46-47-77(95(94)101(109)113)65-30-18-59(19-31-65)71-41-43-73(91-85(121-13)55-53-83(119-11)89(71)91)61-22-34-67(35-23-61)79-49-51-81(99-97(79)103(115)111(105(99)117)108(7,8)9)69-38-26-63(27-39-69)75-45-44-74(92-86(122-14)56-57-87(123-15)93(75)92)62-24-36-68(37-25-62)80-50-48-78(96-98(80)104(116)110(102(96)114)107(4,5)6)66-32-20-60(21-33-66)72-42-40-70(58-16-28-64(76)29-17-58)88-82(118-10)52-54-84(120-12)90(72)88/h16-57H,1-15H3/b70-58-,71-59-,72-60-,73-61-,74-62-,75-63-,76-64-,77-65+,78-66-,79-67+,80-68+,81-69+.

What are the key properties of 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone?

17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone has a molecular weight of 1618.89 g/mol, XLogP of 24.70, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17,40,63-tritert-butyl-4,7,27,30,50,53-hexamethoxy-17,40,63-triazanonadecacyclo[65.2.2.22,9.210,13.214,20.221,24.225,32.233,36.237,43.244,47.248,55.256,59.260,66.03,8.015,19.026,31.038,42.049,54.061,65]trinonaconta-1(70),2,4,6,8,10,12,14,19,21,23,25,27,29,31,33,35,37,42,44(79),45,47(78),48,50,52,54,56(75),57,59(74),60,65,67(71),68,72,76,80,82,84,86,88,90,92-dotetracontaene-16,18,39,41,62,64-hexone is sourced from PubChem (CID 134958211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).