S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate

C58H68N16O16S4 — CID 118524670

About S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate

S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate (PubChem CID 118524670) has the molecular formula C58H68N16O16S4 and a molecular weight of 1373.55 g/mol. Its IUPAC name is S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate.

Molecular Properties

• Compound Name: S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate
• PubChem CID: 118524670
• Molecular Formula: C58H68N16O16S4
• Molecular Weight: 1373.55 g/mol
• Exact Mass: 1372.39
• IUPAC Name: S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate
• SMILES: CC(=O)SCCOc1ccc(OCCSC(C)=O)c2c1CN1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCSC(C)=O)ccc(OCCSC(C)=O)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(C2)C1(C)C3%13C)C4C5%12)C6C7%11)C8(C)C9%10C
• InChI: InChI=1S/C58H68N16O16S4/c1-31(75)91-17-13-87-39-9-10-40(88-14-18-92-32(2)76)36-22-68-52(84)72-28-64-45-43-59(47(79)63(45)27-71-51(83)67(21-35(36)39)55(68,5)57(71,72)7)25-61-44-46-65(49(61)81)29-73-53(85)69-23-37-38(42(90-16-20-94-34(4)78)12-11-41(37)89-15-19-93-33(3)77)24-70-54(86)74(58(73,8)56(69,70)6)30-66(46)50(82)62(44)26-60(43)48(64)80/h9-12,43-46H,13-30H2,1-8H3
• InChIKey: GKOBEPOUIROAPK-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 293.60 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.55
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate?

The IUPAC name of S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate (CID 118524670) is S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate.

What is the SMILES notation for S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate?

The canonical SMILES for S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate is CC(=O)SCCOc1ccc(OCCSC(C)=O)c2c1CN1C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCSC(C)=O)ccc(OCCSC(C)=O)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN%13C(=O)N(C2)C1(C)C3%13C)C4C5%12)C6C7%11)C8(C)C9%10C.

What is the InChIKey of S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate?

The InChIKey is GKOBEPOUIROAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H68N16O16S4/c1-31(75)91-17-13-87-39-9-10-40(88-14-18-92-32(2)76)36-22-68-52(84)72-28-64-45-43-59(47(79)63(45)27-71-51(83)67(21-35(36)39)55(68,5)57(71,72)7)25-61-44-46-65(49(61)81)29-73-53(85)69-23-37-38(42(90-16-20-94-34(4)78)12-11-41(37)89-15-19-93-33(3)77)24-70-54(86)74(58(73,8)56(69,70)6)30-66(46)50(82)62(44)26-60(43)48(64)80/h9-12,43-46H,13-30H2,1-8H3.

What are the key properties of S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate?

S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate has a molecular weight of 1373.55 g/mol, XLogP of 3.90, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[22,42,45-tris(2-acetylsulfanylethoxy)-14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-1,3,6,8,11,13,16,25,27,29,31,33,35,37,39,48-hexadecazapentadecacyclo[46.2.1.13,6.18,11.113,16.04,35.05,33.09,31.010,29.014,27.015,25.018,23.037,50.039,49.041,46]tetrapentaconta-18,20,22,41,43,45-hexaen-19-yl]oxy]ethyl] ethanethioate is sourced from PubChem (CID 118524670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).