methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate

C56H36N8O6S3 — CID 135996540

About methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate

methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate (PubChem CID 135996540) has the molecular formula C56H36N8O6S3 and a molecular weight of 1013.16 g/mol. Its IUPAC name is methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate
• PubChem CID: 135996540
• Molecular Formula: C56H36N8O6S3
• Molecular Weight: 1013.16 g/mol
• Exact Mass: 1012.19
• IUPAC Name: methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate
• SMILES: COC(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)OC)cc5)c2-4)c2cccc(Sc4ccc(C(=O)OC)cc4)c32)cc1
• InChI: InChI=1S/C56H36N8O6S3/c1-68-54(65)29-17-23-32(24-18-29)71-40-14-6-11-37-43(40)52-60-48(37)58-46-35-9-4-5-10-36(35)47(57-46)59-51-44-38(12-7-15-41(44)72-33-25-19-30(20-26-33)55(66)69-2)49(61-51)63-53-45-39(50(62-52)64-53)13-8-16-42(45)73-34-27-21-31(22-28-34)56(67)70-3/h4-28H,1-3H3,(H2,57,58,59,60,61,62,63,64)
• InChIKey: DEQMXJMLSKYFBX-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 187.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.16
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate?

The IUPAC name of methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate (CID 135996540) is methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate.

What is the SMILES notation for methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate?

The canonical SMILES for methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate is COC(=O)c1ccc(Sc2cccc3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccccc52)-c2cccc(Sc5ccc(C(=O)OC)cc5)c2-4)c2cccc(Sc4ccc(C(=O)OC)cc4)c32)cc1.

What is the InChIKey of methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate?

The InChIKey is DEQMXJMLSKYFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N8O6S3/c1-68-54(65)29-17-23-32(24-18-29)71-40-14-6-11-37-43(40)52-60-48(37)58-46-35-9-4-5-10-36(35)47(57-46)59-51-44-38(12-7-15-41(44)72-33-25-19-30(20-26-33)55(66)69-2)49(61-51)63-53-45-39(50(62-52)64-53)13-8-16-42(45)73-34-27-21-31(22-28-34)56(67)70-3/h4-28H,1-3H3,(H2,57,58,59,60,61,62,63,64).

What are the key properties of methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate?

methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate has a molecular weight of 1013.16 g/mol, XLogP of 12.68, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[14,23-bis[(4-methoxycarbonylphenyl)sulfanyl]-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(40),4(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31,33,35-nonadecaen-5-yl]sulfanyl]benzoate is sourced from PubChem (CID 135996540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).