methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate

C72H58N8O12S4 — CID 58944112

About methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate

methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate (PubChem CID 58944112) has the molecular formula C72H58N8O12S4 and a molecular weight of 1355.57 g/mol. Its IUPAC name is methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate
• PubChem CID: 58944112
• Molecular Formula: C72H58N8O12S4
• Molecular Weight: 1355.57 g/mol
• Exact Mass: 1354.31
• IUPAC Name: methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate
• SMILES: COCCOCCOC(=O)c1ccc(Sc2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2cccc(Sc3ccc(C(=O)OC)cc3)c2-7)c2cccc(Sc3ccc(C(=O)OCCOCCOC)cc3)c62)-c2c(Sc3ccc(C(=O)OC)cc3)cccc2-5)cc1
• InChI: InChI=1S/C72H58N8O12S4/c1-85-33-35-89-37-39-91-71(83)43-21-29-47(30-22-43)95-53-13-5-9-49-57(53)65-74-61(49)73-62-50-10-6-15-55(94-46-27-19-42(20-28-46)70(82)88-4)59(50)67(75-62)80-68-60-52(12-8-16-56(60)96-48-31-23-44(24-32-48)72(84)92-40-38-90-36-34-86-2)64(79-68)78-66-58-51(63(76-65)77-66)11-7-14-54(58)93-45-25-17-41(18-26-45)69(81)87-3/h5-32H,33-40H2,1-4H3,(H2,73,74,75,76,77,78,79,80)
• InChIKey: KGNWIEKJMVLEDK-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 251.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 24
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.57
LogP ≤ 5	14.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate?

The IUPAC name of methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate (CID 58944112) is methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate.

What is the SMILES notation for methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate?

The canonical SMILES for methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate is COCCOCCOC(=O)c1ccc(Sc2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2cccc(Sc3ccc(C(=O)OC)cc3)c2-7)c2cccc(Sc3ccc(C(=O)OCCOCCOC)cc3)c62)-c2c(Sc3ccc(C(=O)OC)cc3)cccc2-5)cc1.

What is the InChIKey of methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate?

The InChIKey is KGNWIEKJMVLEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N8O12S4/c1-85-33-35-89-37-39-91-71(83)43-21-29-47(30-22-43)95-53-13-5-9-49-57(53)65-74-61(49)73-62-50-10-6-15-55(94-46-27-19-42(20-28-46)70(82)88-4)59(50)67(75-62)80-68-60-52(12-8-16-56(60)96-48-31-23-44(24-32-48)72(84)92-40-38-90-36-34-86-2)64(79-68)78-66-58-51(63(76-65)77-66)11-7-14-54(58)93-45-25-17-41(18-26-45)69(81)87-3/h5-32H,33-40H2,1-4H3,(H2,73,74,75,76,77,78,79,80).

What are the key properties of methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate?

methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate has a molecular weight of 1355.57 g/mol, XLogP of 14.69, 24 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[2-(2-methoxyethoxy)ethoxycarbonyl]phenyl]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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate is sourced from PubChem (CID 58944112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).