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

C72H136N8O8 — CID 57018214

IUPAC5,8,14,17,23,26,32,35-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]tetracontane
SMILESCCCCCOC1CCC(OCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCCC)CCC(OCCCCC)C63)C3C(OCCCCC)CCC(OCCCCC)C53)C3C(OCCCCC)CCC(OCCCCC)C43)C12
InChIInChI=1S/C72H136N8O8/c1-9-17-25-41-81-49-33-34-50(82-42-26-18-10-2)58-57(49)65-73-66(58)78-68-61-53(85-45-29-21-13-5)37-38-54(86-46-30-22-14-6)62(61)70(75-68)80-72-64-56(88-48-32-24-16-8)40-39-55(87-47-31-23-15-7)63(64)71(76-72)79-69-60-52(84-44-28-20-12-4)36-35-51(83-43-27-19-11-3)59(60)67(74-69)77-65/h49-80H,9-48H2,1-8H3
InChIKeyZGJCTANVKWCGRA-UHFFFAOYSA-N
MW1241.93 g/mol
LogP12.09
Rot. Bonds40

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

5,8,14,17,23,26,32,35-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]tetracontane (PubChem CID 57018214) has the molecular formula C72H136N8O8 and a molecular weight of 1241.93 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-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]tetracontane.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-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]tetracontane
PubChem CID57018214
Molecular FormulaC72H136N8O8
Molecular Weight1241.93 g/mol
Exact Mass1241.05
IUPAC Name5,8,14,17,23,26,32,35-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]tetracontane
SMILESCCCCCOC1CCC(OCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCCC)CCC(OCCCCC)C63)C3C(OCCCCC)CCC(OCCCCC)C53)C3C(OCCCCC)CCC(OCCCCC)C43)C12
InChIInChI=1S/C72H136N8O8/c1-9-17-25-41-81-49-33-34-50(82-42-26-18-10-2)58-57(49)65-73-66(58)78-68-61-53(85-45-29-21-13-5)37-38-54(86-46-30-22-14-6)62(61)70(75-68)80-72-64-56(88-48-32-24-16-8)40-39-55(87-47-31-23-15-7)63(64)71(76-72)79-69-60-52(84-44-28-20-12-4)36-35-51(83-43-27-19-11-3)59(60)67(74-69)77-65/h49-80H,9-48H2,1-8H3
InChIKeyZGJCTANVKWCGRA-UHFFFAOYSA-N
XLogP12.09
TPSA170.08 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds40
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001241.93
LogP ≤ 512.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-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]tetracontane?
The IUPAC name of 5,8,14,17,23,26,32,35-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]tetracontane (CID 57018214) is 5,8,14,17,23,26,32,35-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]tetracontane.
What is the SMILES notation for 5,8,14,17,23,26,32,35-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]tetracontane?
The canonical SMILES for 5,8,14,17,23,26,32,35-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]tetracontane is CCCCCOC1CCC(OCCCCC)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OCCCCC)CCC(OCCCCC)C63)C3C(OCCCCC)CCC(OCCCCC)C53)C3C(OCCCCC)CCC(OCCCCC)C43)C12.
What is the InChIKey of 5,8,14,17,23,26,32,35-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]tetracontane?
The InChIKey is ZGJCTANVKWCGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H136N8O8/c1-9-17-25-41-81-49-33-34-50(82-42-26-18-10-2)58-57(49)65-73-66(58)78-68-61-53(85-45-29-21-13-5)37-38-54(86-46-30-22-14-6)62(61)70(75-68)80-72-64-56(88-48-32-24-16-8)40-39-55(87-47-31-23-15-7)63(64)71(76-72)79-69-60-52(84-44-28-20-12-4)36-35-51(83-43-27-19-11-3)59(60)67(74-69)77-65/h49-80H,9-48H2,1-8H3.
What are the key properties of 5,8,14,17,23,26,32,35-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]tetracontane?
5,8,14,17,23,26,32,35-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]tetracontane has a molecular weight of 1241.93 g/mol, XLogP of 12.09, 40 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-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]tetracontane is sourced from PubChem (CID 57018214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).