10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol

C54H62N8OS — CID 136898006

About 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol

10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol (PubChem CID 136898006) has the molecular formula C54H62N8OS and a molecular weight of 871.21 g/mol. Its IUPAC name is 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol.

Molecular Properties

• Compound Name: 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol
• PubChem CID: 136898006
• Molecular Formula: C54H62N8OS
• Molecular Weight: 871.21 g/mol
• Exact Mass: 870.48
• IUPAC Name: 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol
• SMILES: CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(OCCCCCCCCCCS)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C54H62N8OS/c1-52(2,3)32-18-22-36-40(28-32)48-55-44(36)57-49-42-30-34(54(7,8)9)20-24-38(42)46(59-49)61-51-43-31-35(63-26-16-14-12-10-11-13-15-17-27-64)21-25-39(43)47(62-51)60-50-41-29-33(53(4,5)6)19-23-37(41)45(56-48)58-50/h18-25,28-31,64H,10-17,26-27H2,1-9H3,(H2,55,56,57,58,59,60,61,62)
• InChIKey: YYEAQJQZIYYXSC-UHFFFAOYSA-N
• XLogP: 14.19
• TPSA: 118.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.21
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol?

The IUPAC name of 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol (CID 136898006) is 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol.

What is the SMILES notation for 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol?

The canonical SMILES for 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol is CC(C)(C)c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccc(OCCCCCCCCCCS)cc41)-c1ccc(C(C)(C)C)cc1-3)c1ccc(C(C)(C)C)cc21.

What is the InChIKey of 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol?

The InChIKey is YYEAQJQZIYYXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N8OS/c1-52(2,3)32-18-22-36-40(28-32)48-55-44(36)57-49-42-30-34(54(7,8)9)20-24-38(42)46(59-49)61-51-43-31-35(63-26-16-14-12-10-11-13-15-17-27-64)21-25-39(43)47(62-51)60-50-41-29-33(53(4,5)6)19-23-37(41)45(56-48)58-50/h18-25,28-31,64H,10-17,26-27H2,1-9H3,(H2,55,56,57,58,59,60,61,62).

What are the key properties of 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol?

10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol has a molecular weight of 871.21 g/mol, XLogP of 14.19, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(15,24,33-tritert-butyl-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(27),23,25,28,30(37),31(36),32,34-nonadecaen-6-yl)oxy]decane-1-thiol is sourced from PubChem (CID 136898006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).