5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

C77H108N8O3S2 — CID 137303811

About 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene

5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene (PubChem CID 137303811) has the molecular formula C77H108N8O3S2 and a molecular weight of 1257.90 g/mol. Its IUPAC name is 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

• Compound Name: 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
• PubChem CID: 137303811
• Molecular Formula: C77H108N8O3S2
• Molecular Weight: 1257.90 g/mol
• Exact Mass: 1256.80
• IUPAC Name: 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene
• SMILES: CCCCCCCCCCCCSc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1SCCCCCCCCCCCC)-c1c(OC(C(C)C)C(C)C)cccc1-6)c1c(OC(C(C)C)C(C)C)cccc51)-c1c(OC(C(C)C)C(C)C)cccc1-4
• InChI: InChI=1S/C77H108N8O3S2/c1-15-17-19-21-23-25-27-29-31-33-44-89-62-46-57-58(47-63(62)90-45-34-32-30-28-26-24-22-20-18-16-2)74-79-73(57)78-70-54-38-35-41-59(86-67(48(3)4)49(5)6)64(54)75(80-70)81-71-55-39-36-42-60(87-68(50(7)8)51(9)10)65(55)76(82-71)83-72-56-40-37-43-61(66(56)77(84-72)85-74)88-69(52(11)12)53(13)14/h35-43,46-53,67-69H,15-34,44-45H2,1-14H3,(H2,78,79,80,81,82,83,84,85)
• InChIKey: WTLVNVQJUKSEEJ-UHFFFAOYSA-N
• XLogP: 23.07
• TPSA: 136.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 36
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.90
LogP ≤ 5	23.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene?

The IUPAC name of 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene (CID 137303811) is 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene.

What is the SMILES notation for 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene?

The canonical SMILES for 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene is CCCCCCCCCCCCSc1cc2c3nc4nc(nc5[nH]c(nc6nc(nc([nH]3)c2cc1SCCCCCCCCCCCC)-c1c(OC(C(C)C)C(C)C)cccc1-6)c1c(OC(C(C)C)C(C)C)cccc51)-c1c(OC(C(C)C)C(C)C)cccc1-4.

What is the InChIKey of 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene?

The InChIKey is WTLVNVQJUKSEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H108N8O3S2/c1-15-17-19-21-23-25-27-29-31-33-44-89-62-46-57-58(47-63(62)90-45-34-32-30-28-26-24-22-20-18-16-2)74-79-73(57)78-70-54-38-35-41-59(86-67(48(3)4)49(5)6)64(54)75(80-70)81-71-55-39-36-42-60(87-68(50(7)8)51(9)10)65(55)76(82-71)83-72-56-40-37-43-61(66(56)77(84-72)85-74)88-69(52(11)12)53(13)14/h35-43,46-53,67-69H,15-34,44-45H2,1-14H3,(H2,78,79,80,81,82,83,84,85).

What are the key properties of 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene?

5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1257.90 g/mol, XLogP of 23.07, 36 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5,14,32-tris(2,4-dimethylpentan-3-yloxy)-24,25-bis(dodecylsulfanyl)-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(18),14,16,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 137303811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).