5,6,7,8-tetra(propan-2-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

C44H80N8O4 — CID 173295905

About 5,6,7,8-tetra(propan-2-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

5,6,7,8-tetra(propan-2-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 173295905) has the molecular formula C44H80N8O4 and a molecular weight of 785.18 g/mol. Its IUPAC name is 5,6,7,8-tetra(propan-2-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 Name: 5,6,7,8-tetra(propan-2-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: 173295905
• Molecular Formula: C44H80N8O4
• Molecular Weight: 785.18 g/mol
• Exact Mass: 784.63
• IUPAC Name: 5,6,7,8-tetra(propan-2-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
• SMILES: CC(C)OC1C(OC(C)C)C(OC(C)C)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1OC(C)C)C1CCCCC61)C1CCCCC51)C1CCCCC41
• InChI: InChI=1S/C44H80N8O4/c1-21(2)53-33-31-32(34(54-22(3)4)36(56-24(7)8)35(33)55-23(5)6)44-51-42-30-20-14-12-18-28(30)40(49-42)47-38-26-16-10-9-15-25(26)37(45-38)46-39-27-17-11-13-19-29(27)41(48-39)50-43(31)52-44/h21-52H,9-20H2,1-8H3
• InChIKey: ZSICAHXLSSCMAV-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 133.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.18
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetra(propan-2-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 5,6,7,8-tetra(propan-2-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 173295905) is 5,6,7,8-tetra(propan-2-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 5,6,7,8-tetra(propan-2-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 5,6,7,8-tetra(propan-2-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 CC(C)OC1C(OC(C)C)C(OC(C)C)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1OC(C)C)C1CCCCC61)C1CCCCC51)C1CCCCC41.

What is the InChIKey of 5,6,7,8-tetra(propan-2-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 ZSICAHXLSSCMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N8O4/c1-21(2)53-33-31-32(34(54-22(3)4)36(56-24(7)8)35(33)55-23(5)6)44-51-42-30-20-14-12-18-28(30)40(49-42)47-38-26-16-10-9-15-25(26)37(45-38)46-39-27-17-11-13-19-29(27)41(48-39)50-43(31)52-44/h21-52H,9-20H2,1-8H3.

What are the key properties of 5,6,7,8-tetra(propan-2-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?

5,6,7,8-tetra(propan-2-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 785.18 g/mol, XLogP of 4.22, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6,7,8-tetra(propan-2-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 173295905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).