methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]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

C72H58N8O10S4 — CID 58836215

About methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]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-[3-(2-methoxyethoxy)propanoyl]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 58836215) has the molecular formula C72H58N8O10S4 and a molecular weight of 1323.57 g/mol. Its IUPAC name is methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]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-[3-(2-methoxyethoxy)propanoyl]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: 58836215
• Molecular Formula: C72H58N8O10S4
• Molecular Weight: 1323.57 g/mol
• Exact Mass: 1322.32
• IUPAC Name: methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]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: COCCOCCC(=O)c1ccc(Sc2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2cccc(Sc3ccc(C(=O)OC)cc3)c2-7)c2cccc(Sc3ccc(C(=O)CCOCCOC)cc3)c62)-c2c(Sc3ccc(C(=O)OC)cc3)cccc2-5)cc1
• InChI: InChI=1S/C72H58N8O10S4/c1-85-37-39-89-35-33-53(81)41-17-25-45(26-18-41)91-55-13-5-9-49-59(55)67-74-63(49)73-64-50-10-6-15-57(94-48-31-23-44(24-32-48)72(84)88-4)61(50)69(75-64)80-70-62-52(12-8-16-58(62)92-46-27-19-42(20-28-46)54(82)34-36-90-40-38-86-2)66(79-70)78-68-60-51(65(76-67)77-68)11-7-14-56(60)93-47-29-21-43(22-30-47)71(83)87-3/h5-32H,33-40H2,1-4H3,(H2,73,74,75,76,77,78,79,80)
• InChIKey: ACJKSQZIVAVZBJ-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 232.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1323.57
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'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-[3-(2-methoxyethoxy)propanoyl]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-[3-(2-methoxyethoxy)propanoyl]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 58836215) is methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]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-[3-(2-methoxyethoxy)propanoyl]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-[3-(2-methoxyethoxy)propanoyl]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 COCCOCCC(=O)c1ccc(Sc2cccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c23)-c2cccc(Sc3ccc(C(=O)OC)cc3)c2-7)c2cccc(Sc3ccc(C(=O)CCOCCOC)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-[3-(2-methoxyethoxy)propanoyl]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 ACJKSQZIVAVZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N8O10S4/c1-85-37-39-89-35-33-53(81)41-17-25-45(26-18-41)91-55-13-5-9-49-59(55)67-74-63(49)73-64-50-10-6-15-57(94-48-31-23-44(24-32-48)72(84)88-4)61(50)69(75-64)80-70-62-52(12-8-16-58(62)92-46-27-19-42(20-28-46)54(82)34-36-90-40-38-86-2)66(79-70)78-68-60-51(65(76-67)77-68)11-7-14-56(60)93-47-29-21-43(22-30-47)71(83)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-[3-(2-methoxyethoxy)propanoyl]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-[3-(2-methoxyethoxy)propanoyl]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 1323.57 g/mol, XLogP of 15.52, 24 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[26-(4-methoxycarbonylphenyl)sulfanyl-17,35-bis[[4-[3-(2-methoxyethoxy)propanoyl]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 58836215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).