5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane

C56H104N8O8 — CID 57022323

IUPAC5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane
SMILESCCCOC1CCC(OCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCC)CCC(OCCC)C63)C3C(OCCC)CCC(OCCC)C53)C3C(OCCC)CCC(OCCC)C43)C12
InChIInChI=1S/C56H104N8O8/c1-9-25-65-33-17-18-34(66-26-10-2)42-41(33)49-57-50(42)62-52-45-37(69-29-13-5)21-22-38(70-30-14-6)46(45)54(59-52)64-56-48-40(72-32-16-8)24-23-39(71-31-15-7)47(48)55(60-56)63-53-44-36(68-28-12-4)20-19-35(67-27-11-3)43(44)51(58-53)61-49/h33-64H,9-32H2,1-8H3
InChIKeyCHPVBMLBNBQXFS-UHFFFAOYSA-N
MW1017.50 g/mol
LogP5.85
Rot. Bonds24

About 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane

5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane (PubChem CID 57022323) has the molecular formula C56H104N8O8 and a molecular weight of 1017.50 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane
PubChem CID57022323
Molecular FormulaC56H104N8O8
Molecular Weight1017.50 g/mol
Exact Mass1016.80
IUPAC Name5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane
SMILESCCCOC1CCC(OCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCC)CCC(OCCC)C63)C3C(OCCC)CCC(OCCC)C53)C3C(OCCC)CCC(OCCC)C43)C12
InChIInChI=1S/C56H104N8O8/c1-9-25-65-33-17-18-34(66-26-10-2)42-41(33)49-57-50(42)62-52-45-37(69-29-13-5)21-22-38(70-30-14-6)46(45)54(59-52)64-56-48-40(72-32-16-8)24-23-39(71-31-15-7)47(48)55(60-56)63-53-44-36(68-28-12-4)20-19-35(67-27-11-3)43(44)51(58-53)61-49/h33-64H,9-32H2,1-8H3
InChIKeyCHPVBMLBNBQXFS-UHFFFAOYSA-N
XLogP5.85
TPSA170.08 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001017.50
LogP ≤ 55.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane?
The IUPAC name of 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane (CID 57022323) is 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane.
What is the SMILES notation for 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane?
The canonical SMILES for 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane is CCCOC1CCC(OCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCC)CCC(OCCC)C63)C3C(OCCC)CCC(OCCC)C53)C3C(OCCC)CCC(OCCC)C43)C12.
What is the InChIKey of 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane?
The InChIKey is CHPVBMLBNBQXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H104N8O8/c1-9-25-65-33-17-18-34(66-26-10-2)42-41(33)49-57-50(42)62-52-45-37(69-29-13-5)21-22-38(70-30-14-6)46(45)54(59-52)64-56-48-40(72-32-16-8)24-23-39(71-31-15-7)47(48)55(60-56)63-53-44-36(68-28-12-4)20-19-35(67-27-11-3)43(44)51(58-53)61-49/h33-64H,9-32H2,1-8H3.
What are the key properties of 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane?
5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane has a molecular weight of 1017.50 g/mol, XLogP of 5.85, 24 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octapropoxy-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]tetracontane is sourced from PubChem (CID 57022323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).