sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate

C56H68N11NaO21S2 — CID 135584815

About sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate

sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate (PubChem CID 135584815) has the molecular formula C56H68N11NaO21S2 and a molecular weight of 1318.34 g/mol. Its IUPAC name is sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate.

Molecular Properties

• Compound Name: sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate
• PubChem CID: 135584815
• Molecular Formula: C56H68N11NaO21S2
• Molecular Weight: 1318.34 g/mol
• Exact Mass: 1317.39
• IUPAC Name: sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate
• SMILES: CCCCOc1ccc(-c2nn3cc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)C6[C@@H](O)[C@@H](C)CN6C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c6ccc(O)c(OS(=O)(=O)[O-])c6)NC(=O)C6C[C@@H](O)CN6C(=O)C([C@H](C)O)NC5=O)cc4)nc3s2)cc1.[Na+]
• InChI: InChI=1S/C56H69N11O21S2.Na/c1-4-5-16-87-33-13-10-29(11-14-33)53-64-67-24-35(60-56(67)89-53)27-6-8-28(9-7-27)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)88-90(84,85)86)63-50(79)36-19-32(70)23-65(36)54(82)41(26(3)68)61-49(34)78;/h6-15,17,24-26,31-32,34,36,38,41-47,68-72,74-76H,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)(H,84,85,86);/q;+1/p-1/t25-,26-,31+,32+,34-,36?,38+,41?,42?,43?,44?,45-,46-,47-;/m0./s1
• InChIKey: FPTHMSJGHNJULP-GWTHLJMSSA-M
• XLogP: -6.83
• TPSA: 496.90 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1318.34
LogP ≤ 5	-6.83
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate (CID 135584815) is sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate.

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

The canonical SMILES for sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate is CCCCOc1ccc(-c2nn3cc(-c4ccc(C(=O)N[C@H]5C[C@@H](O)CNC(=O)C6[C@@H](O)[C@@H](C)CN6C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c6ccc(O)c(OS(=O)(=O)[O-])c6)NC(=O)C6C[C@@H](O)CN6C(=O)C([C@H](C)O)NC5=O)cc4)nc3s2)cc1.[Na+].

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

The InChIKey is FPTHMSJGHNJULP-GWTHLJMSSA-M. The full InChI is InChI=1S/C56H69N11O21S2.Na/c1-4-5-16-87-33-13-10-29(11-14-33)53-64-67-24-35(60-56(67)89-53)27-6-8-28(9-7-27)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)88-90(84,85)86)63-50(79)36-19-32(70)23-65(36)54(82)41(26(3)68)61-49(34)78;/h6-15,17,24-26,31-32,34,36,38,41-47,68-72,74-76H,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)(H,84,85,86);/q;+1/p-1/t25-,26-,31+,32+,34-,36?,38+,41?,42?,43?,44?,45-,46-,47-;/m0./s1.

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

sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate has a molecular weight of 1318.34 g/mol, XLogP of -6.83, 17 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-18-[[4-[2-(4-butoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoyl]amino]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate is sourced from PubChem (CID 135584815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).