3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid

C54H68N16O24S4 — CID 56844182

About 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid

3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid (PubChem CID 56844182) has the molecular formula C54H68N16O24S4 and a molecular weight of 1453.49 g/mol. Its IUPAC name is 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid
• PubChem CID: 56844182
• Molecular Formula: C54H68N16O24S4
• Molecular Weight: 1453.49 g/mol
• Exact Mass: 1452.35
• IUPAC Name: 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid
• SMILES: CC12N3Cc4c(OCCCS(=O)(=O)O)ccc(OCCCS(=O)(=O)O)c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCS(=O)(=O)O)ccc(OCCCS(=O)(=O)O)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C
• InChI: InChI=1S/C54H68N16O24S4/c1-51-53(3)67-27-59-41-39-55(43(59)71)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(94-16-8-20-98(88,89)90)12-11-37(33)93-15-7-19-97(85,86)87)24-66-50(78)70(54(69,4)52(65,66)2)30-62(42)46(74)58(40)26-56(39)44(72)60(41)28-68(53)48(76)64(51)22-32-31(21-63(51)47(67)75)35(91-13-5-17-95(79,80)81)9-10-36(32)92-14-6-18-96(82,83)84/h9-12,39-42H,5-8,13-30H2,1-4H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
• InChIKey: JGEVDBZZWOGPMO-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 442.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1453.49
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid?

The IUPAC name of 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid (CID 56844182) is 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid.

What is the SMILES notation for 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid?

The canonical SMILES for 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid is CC12N3Cc4c(OCCCS(=O)(=O)O)ccc(OCCCS(=O)(=O)O)c4CN1C(=O)N1CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9Cc%10c(OCCCS(=O)(=O)O)ccc(OCCCS(=O)(=O)O)c%10CN%10C(=O)N(CN%11C(=O)N(CN%12C(=O)N(CN(C3=O)C12C)C4C%125)C6C%117)C8(C)C%109C.

What is the InChIKey of 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid?

The InChIKey is JGEVDBZZWOGPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H68N16O24S4/c1-51-53(3)67-27-59-41-39-55(43(59)71)25-57-40-42-61(45(57)73)29-69-49(77)65-23-33-34(38(94-16-8-20-98(88,89)90)12-11-37(33)93-15-7-19-97(85,86)87)24-66-50(78)70(54(69,4)52(65,66)2)30-62(42)46(74)58(40)26-56(39)44(72)60(41)28-68(53)48(76)64(51)22-32-31(21-63(51)47(67)75)35(91-13-5-17-95(79,80)81)9-10-36(32)92-14-6-18-96(82,83)84/h9-12,39-42H,5-8,13-30H2,1-4H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90).

What are the key properties of 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid?

3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid has a molecular weight of 1453.49 g/mol, XLogP of -0.10, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[14,15,49,50-tetramethyl-26,30,34,38,51,52,53,54-octaoxo-22,42,45-tris(3-sulfopropoxy)-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]propane-1-sulfonic acid is sourced from PubChem (CID 56844182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).