6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

C72H98N8O8 — CID 11672595

About 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 11672595) has the molecular formula C72H98N8O8 and a molecular weight of 1203.62 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 11672595
• Molecular Formula: C72H98N8O8
• Molecular Weight: 1203.62 g/mol
• Exact Mass: 1202.75
• IUPAC Name: 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCCCCOc1cc2c(cc1OCCCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OCCCCC)c(OCCCCC)cc41)c1cc(OCCCCC)c(OCCCCC)cc31)-c1cc(OCCCCC)c(OCCCCC)cc1-2
• InChI: InChI=1S/C72H98N8O8/c1-9-17-25-33-81-57-41-49-50(42-58(57)82-34-26-18-10-2)66-73-65(49)77-67-51-43-59(83-35-27-19-11-3)60(84-36-28-20-12-4)44-52(51)69(74-67)79-71-55-47-63(87-39-31-23-15-7)64(88-40-32-24-16-8)48-56(55)72(76-71)80-70-54-46-62(86-38-30-22-14-6)61(85-37-29-21-13-5)45-53(54)68(75-70)78-66/h41-48H,9-40H2,1-8H3,(H2,73,74,75,76,77,78,79,80)
• InChIKey: FQINWTHRYRTAKO-UHFFFAOYSA-N
• XLogP: 19.42
• TPSA: 182.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1203.62
LogP ≤ 5	19.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene (CID 11672595) is 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCOc1cc2c(cc1OCCCCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(OCCCCC)c(OCCCCC)cc41)c1cc(OCCCCC)c(OCCCCC)cc31)-c1cc(OCCCCC)c(OCCCCC)cc1-2.

What is the InChIKey of 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is FQINWTHRYRTAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H98N8O8/c1-9-17-25-33-81-57-41-49-50(42-58(57)82-34-26-18-10-2)66-73-65(49)77-67-51-43-59(83-35-27-19-11-3)60(84-36-28-20-12-4)44-52(51)69(74-67)79-71-55-47-63(87-39-31-23-15-7)64(88-40-32-24-16-8)48-56(55)72(76-71)80-70-54-46-62(86-38-30-22-14-6)61(85-37-29-21-13-5)45-53(54)68(75-70)78-66/h41-48H,9-40H2,1-8H3,(H2,73,74,75,76,77,78,79,80).

What are the key properties of 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene?

6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1203.62 g/mol, XLogP of 19.42, 40 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,15,16,24,25,33,34-octapentoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 11672595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).