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

C55H73N8NaO20S — CID 23693622

About sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate (PubChem CID 23693622) has the molecular formula C55H73N8NaO20S and a molecular weight of 1221.28 g/mol. Its IUPAC name is sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate
• PubChem CID: 23693622
• Molecular Formula: C55H73N8NaO20S
• Molecular Weight: 1221.28 g/mol
• Exact Mass: 1220.46
• IUPAC Name: sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate
• SMILES: CCCCCc1ccc(-c2ccc(CCC(=O)N[C@H]3C[C@@H](O)CNC(=O)C4[C@@H](O)[C@@H](C)CN4C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)C4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)cc2)cc1.[Na+]
• InChI: InChI=1S/C55H74N8O20S.Na/c1-4-5-6-7-29-8-13-31(14-9-29)32-15-10-30(11-16-32)12-19-42(70)58-36-21-34(65)24-57-53(77)46-47(71)27(2)25-63(46)55(79)44(39(68)23-41(56)69)60-52(76)45(49(73)48(72)33-17-18-38(67)40(20-33)83-84(80,81)82)61-51(75)37-22-35(66)26-62(37)54(78)43(28(3)64)59-50(36)74;/h8-11,13-18,20,27-28,34-37,39,43-49,64-68,71-73H,4-7,12,19,21-26H2,1-3H3,(H2,56,69)(H,57,77)(H,58,70)(H,59,74)(H,60,76)(H,61,75)(H,80,81,82);/q;+1/p-1/t27-,28+,34+,35+,36-,37?,39+,43?,44?,45?,46?,47-,48-,49-;/m0./s1
• InChIKey: AIDOEIKCDNDGJE-QTLYQDCFSA-M
• XLogP: -6.73
• TPSA: 457.48 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.28
LogP ≤ 5	-6.73
H-Bond Donors ≤ 5	14
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'}, {'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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate (CID 23693622) is sodium [5-[(1S,2S)-2-[(11R,18S,20R,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate is CCCCCc1ccc(-c2ccc(CCC(=O)N[C@H]3C[C@@H](O)CNC(=O)C4[C@@H](O)[C@@H](C)CN4C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c4ccc(O)c(OS(=O)(=O)[O-])c4)NC(=O)C4C[C@@H](O)CN4C(=O)C([C@@H](C)O)NC3=O)cc2)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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate?

The InChIKey is AIDOEIKCDNDGJE-QTLYQDCFSA-M. The full InChI is InChI=1S/C55H74N8O20S.Na/c1-4-5-6-7-29-8-13-31(14-9-29)32-15-10-30(11-16-32)12-19-42(70)58-36-21-34(65)24-57-53(77)46-47(71)27(2)25-63(46)55(79)44(39(68)23-41(56)69)60-52(76)45(49(73)48(72)33-17-18-38(67)40(20-33)83-84(80,81)82)61-51(75)37-22-35(66)26-62(37)54(78)43(28(3)64)59-50(36)74;/h8-11,13-18,20,27-28,34-37,39,43-49,64-68,71-73H,4-7,12,19,21-26H2,1-3H3,(H2,56,69)(H,57,77)(H,58,70)(H,59,74)(H,60,76)(H,61,75)(H,80,81,82);/q;+1/p-1/t27-,28+,34+,35+,36-,37?,39+,43?,44?,45?,46?,47-,48-,49-;/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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-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 1221.28 g/mol, XLogP of -6.73, 18 rotatable bonds, 14 hydrogen bond donors, and 20 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]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-18-[3-[4-(4-pentylphenyl)phenyl]propanoylamino]-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 23693622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).