5,14,23,32-tetra(pentan-3-yloxy)-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

C52H96N8O4 — CID 91033623

IUPAC5,14,23,32-tetra(pentan-3-yloxy)-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
SMILESCCC(CC)OC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC(CC)CC)CCCC63)C3C(OC(CC)CC)CCCC53)C3C(OC(CC)CC)CCCC43)C12
InChIInChI=1S/C52H96N8O4/c1-9-29(10-2)61-37-25-17-21-33-41(37)49-53-45(33)58-50-43-35(23-19-27-39(43)63-31(13-5)14-6)47(55-50)60-52-44-36(24-20-28-40(44)64-32(15-7)16-8)48(56-52)59-51-42-34(46(54-51)57-49)22-18-26-38(42)62-30(11-3)12-4/h29-60H,9-28H2,1-8H3
InChIKeyHQIKFYRFQFAEKS-UHFFFAOYSA-N
MW897.39 g/mol
LogP7.34
Rot. Bonds16

About 5,14,23,32-tetra(pentan-3-yloxy)-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

5,14,23,32-tetra(pentan-3-yloxy)-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 91033623) has the molecular formula C52H96N8O4 and a molecular weight of 897.39 g/mol. Its IUPAC name is 5,14,23,32-tetra(pentan-3-yloxy)-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 Name5,14,23,32-tetra(pentan-3-yloxy)-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 CID91033623
Molecular FormulaC52H96N8O4
Molecular Weight897.39 g/mol
Exact Mass896.76
IUPAC Name5,14,23,32-tetra(pentan-3-yloxy)-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
SMILESCCC(CC)OC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC(CC)CC)CCCC63)C3C(OC(CC)CC)CCCC53)C3C(OC(CC)CC)CCCC43)C12
InChIInChI=1S/C52H96N8O4/c1-9-29(10-2)61-37-25-17-21-33-41(37)49-53-45(33)58-50-43-35(23-19-27-39(43)63-31(13-5)14-6)47(55-50)60-52-44-36(24-20-28-40(44)64-32(15-7)16-8)48(56-52)59-51-42-34(46(54-51)57-49)22-18-26-38(42)62-30(11-3)12-4/h29-60H,9-28H2,1-8H3
InChIKeyHQIKFYRFQFAEKS-UHFFFAOYSA-N
XLogP7.34
TPSA133.16 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500897.39
LogP ≤ 57.34
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze 5,14,23,32-tetra(pentan-3-yloxy)-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 5,14,23,32-tetra(pentan-3-yloxy)-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 5,14,23,32-tetra(pentan-3-yloxy)-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 91033623) is 5,14,23,32-tetra(pentan-3-yloxy)-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 5,14,23,32-tetra(pentan-3-yloxy)-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 5,14,23,32-tetra(pentan-3-yloxy)-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 CCC(CC)OC1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(OC(CC)CC)CCCC63)C3C(OC(CC)CC)CCCC53)C3C(OC(CC)CC)CCCC43)C12.
What is the InChIKey of 5,14,23,32-tetra(pentan-3-yloxy)-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 HQIKFYRFQFAEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96N8O4/c1-9-29(10-2)61-37-25-17-21-33-41(37)49-53-45(33)58-50-43-35(23-19-27-39(43)63-31(13-5)14-6)47(55-50)60-52-44-36(24-20-28-40(44)64-32(15-7)16-8)48(56-52)59-51-42-34(46(54-51)57-49)22-18-26-38(42)62-30(11-3)12-4/h29-60H,9-28H2,1-8H3.
What are the key properties of 5,14,23,32-tetra(pentan-3-yloxy)-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?
5,14,23,32-tetra(pentan-3-yloxy)-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 897.39 g/mol, XLogP of 7.34, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,14,23,32-tetra(pentan-3-yloxy)-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 91033623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).