sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate

C58H74N7NaO22S — CID 161497673

About sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate

sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate (PubChem CID 161497673) has the molecular formula C58H74N7NaO22S and a molecular weight of 1276.31 g/mol. Its IUPAC name is sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate.

Molecular Properties

• Compound Name: sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate
• PubChem CID: 161497673
• Molecular Formula: C58H74N7NaO22S
• Molecular Weight: 1276.31 g/mol
• Exact Mass: 1275.45
• IUPAC Name: sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate
• SMILES: CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@@H]4CC[C@@H]([C@@H](C)O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)C(=O)C[C@@H]([C@H](O)CC(N)=O)C(=O)N5C[C@H](C)[C@H](O)[C@H]5C(=O)N[C@H](O)[C@H](O)C4)cc3)no2)cc1.[Na+]
• InChI: InChI=1S/C58H75N7O22S.Na/c1-4-5-6-19-85-36-15-11-31(12-16-36)45-24-39(63-86-45)30-7-9-32(10-8-30)53(76)60-34-14-17-37(29(3)66)57(80)64-27-35(67)22-40(64)54(77)61-48(52(75)51(74)33-13-18-41(68)46(20-33)87-88(82,83)84)43(70)23-38(42(69)25-47(59)72)58(81)65-26-28(2)50(73)49(65)56(79)62-55(78)44(71)21-34;/h7-13,15-16,18,20,24,28-29,34-35,37-38,40,42,44,48-52,55,66-69,71,73-75,78H,4-6,14,17,19,21-23,25-27H2,1-3H3,(H2,59,72)(H,60,76)(H,61,77)(H,62,79)(H,82,83,84);/q;+1/p-1/t28-,29+,34+,35+,37-,38-,40-,42+,44+,48+,49-,50-,51-,52-,55+;/m0./s1
• InChIKey: WGKSEFMJSBMKFK-JBMAWPCBSA-M
• XLogP: -4.24
• TPSA: 471.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 23
• Rotatable Bonds: 18
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1276.31
LogP ≤ 5	-4.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	23

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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate?

The IUPAC name of sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate (CID 161497673) is sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[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-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate?

The canonical SMILES for sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate is CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@@H]4CC[C@@H]([C@@H](C)O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)[O-])c5)C(=O)C[C@@H]([C@H](O)CC(N)=O)C(=O)N5C[C@H](C)[C@H](O)[C@H]5C(=O)N[C@H](O)[C@H](O)C4)cc3)no2)cc1.[Na+].

What is the InChIKey of sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate?

The InChIKey is WGKSEFMJSBMKFK-JBMAWPCBSA-M. The full InChI is InChI=1S/C58H75N7O22S.Na/c1-4-5-6-19-85-36-15-11-31(12-16-36)45-24-39(63-86-45)30-7-9-32(10-8-30)53(76)60-34-14-17-37(29(3)66)57(80)64-27-35(67)22-40(64)54(77)61-48(52(75)51(74)33-13-18-41(68)46(20-33)87-88(82,83)84)43(70)23-38(42(69)25-47(59)72)58(81)65-26-28(2)50(73)49(65)56(79)62-55(78)44(71)21-34;/h7-13,15-16,18,20,24,28-29,34-35,37-38,40,42,44,48-52,55,66-69,71,73-75,78H,4-6,14,17,19,21-23,25-27H2,1-3H3,(H2,59,72)(H,60,76)(H,61,77)(H,62,79)(H,82,83,84);/q;+1/p-1/t28-,29+,34+,35+,37-,38-,40-,42+,44+,48+,49-,50-,51-,52-,55+;/m0./s1.

What are the key properties of sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate?

sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate has a molecular weight of 1276.31 g/mol, XLogP of -4.24, 18 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18R,20R,21R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,21,25-tetrahydroxy-15-[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,23-pentaoxo-18-[[4-[5-(4-pentoxyphenyl)-1,2-oxazol-3-yl]benzoyl]amino]-1,7,13,22-tetrazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]-2-hydroxyphenyl] sulfate is sourced from PubChem (CID 161497673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).