5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C50H54N8S — CID 135618706

About 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135618706) has the molecular formula C50H54N8S and a molecular weight of 799.11 g/mol. Its IUPAC name is 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

• Compound Name: 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• PubChem CID: 135618706
• Molecular Formula: C50H54N8S
• Molecular Weight: 799.11 g/mol
• Exact Mass: 798.42
• IUPAC Name: 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• SMILES: CCCCCCCCCCCCCCCCCCSc1cccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4
• InChI: InChI=1S/C50H54N8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-59-41-32-24-31-40-42(41)50-57-48-39-30-22-21-29-38(39)46(55-48)53-44-35-26-18-17-25-34(35)43(51-44)52-45-36-27-19-20-28-37(36)47(54-45)56-49(40)58-50/h17-22,24-32H,2-16,23,33H2,1H3,(H2,51,52,53,54,55,56,57,58)
• InChIKey: YDUDWWHEKICROT-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 108.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.11
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The IUPAC name of 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135618706) is 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

What is the SMILES notation for 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The canonical SMILES for 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCCCCCCCCCCCCSc1cccc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c12)-c1ccccc1-6)c1ccccc51)-c1ccccc1-4.

What is the InChIKey of 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

The InChIKey is YDUDWWHEKICROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H54N8S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-33-59-41-32-24-31-40-42(41)50-57-48-39-30-22-21-29-38(39)46(55-48)53-44-35-26-18-17-25-34(35)43(51-44)52-45-36-27-19-20-28-37(36)47(54-45)56-49(40)58-50/h17-22,24-32H,2-16,23,33H2,1H3,(H2,51,52,53,54,55,56,57,58).

What are the key properties of 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?

5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 799.11 g/mol, XLogP of 14.22, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-octadecylsulfanyl-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(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135618706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).