sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide

C56H68N11NaO21S2 — CID 20655606

About sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide (PubChem CID 20655606) has the molecular formula C56H68N11NaO21S2 and a molecular weight of 1318.34 g/mol. Its IUPAC name is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide
• PubChem CID: 20655606
• Molecular Formula: C56H68N11NaO21S2
• Molecular Weight: 1318.34 g/mol
• Exact Mass: 1317.39
• IUPAC Name: sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide
• SMILES: CCCCOc1ccc(-c2cn3nc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)sc3n2)cc1.[Na+]
• InChI: InChI=1S/C56H69N11O21S2.Na/c1-4-5-16-85-33-13-10-27(11-14-33)35-24-67-56(60-35)89-53(64-67)29-8-6-28(7-9-29)48(77)59-34-18-31(69)21-58-52(81)44-45(74)25(2)22-66(44)55(83)42(38(72)20-40(57)73)62-51(80)43(47(76)46(75)30-12-15-37(71)39(17-30)86-90-88-87-84)63-50(79)36-19-32(70)23-65(36)54(82)41(26(3)68)61-49(34)78;/h6-15,17,24-26,31-32,34,36,38,41-47,68-72,74-76,84H,4-5,16,18-23H2,1-3H3,(H2,57,73)(H,58,81)(H,59,77)(H,61,78)(H,62,80)(H,63,79);/q;+1/p-1
• InChIKey: ZAFXXAQZEUPPMR-UHFFFAOYSA-M
• XLogP: -6.51
• TPSA: 481.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.34
LogP ≤ 5	-6.51
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide?

The IUPAC name of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide (CID 20655606) is sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide.

What is the SMILES notation for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide?

The canonical SMILES for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide is CCCCOc1ccc(-c2cn3nc(-c4ccc(C(=O)NC5CC(O)CNC(=O)C6C(O)C(C)CN6C(=O)C(C(O)CC(N)=O)NC(=O)C(C(O)C(O)c6ccc(O)c(OSOO[O-])c6)NC(=O)C6CC(O)CN6C(=O)C(C(C)O)NC5=O)cc4)sc3n2)cc1.[Na+].

What is the InChIKey of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide?

The InChIKey is ZAFXXAQZEUPPMR-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H69N11O21S2.Na/c1-4-5-16-85-33-13-10-27(11-14-33)35-24-67-56(60-35)89-53(64-67)29-8-6-28(7-9-29)48(77)59-34-18-31(69)21-58-52(81)44-45(74)25(2)22-66(44)55(83)42(38(72)20-40(57)73)62-51(80)43(47(76)46(75)30-12-15-37(71)39(17-30)86-90-88-87-84)63-50(79)36-19-32(70)23-65(36)54(82)41(26(3)68)61-49(34)78;/h6-15,17,24-26,31-32,34,36,38,41-47,68-72,74-76,84H,4-5,16,18-23H2,1-3H3,(H2,57,73)(H,58,81)(H,59,77)(H,61,78)(H,62,80)(H,63,79);/q;+1/p-1.

What are the key properties of sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide?

sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide has a molecular weight of 1318.34 g/mol, XLogP of -6.51, 19 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium N-[3-(3-amino-1-hydroxy-3-oxopropyl)-6-[1,2-dihydroxy-2-(4-hydroxy-3-oxidoperoxysulfanyloxyphenyl)ethyl]-11,20,25-trihydroxy-15-(1-hydroxyethyl)-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[6-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]benzamide is sourced from PubChem (CID 20655606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).