[5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate

C58H76N10O22S2 — CID 23376713

About [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate

[5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate (PubChem CID 23376713) has the molecular formula C58H76N10O22S2 and a molecular weight of 1329.43 g/mol. Its IUPAC name is [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate.

Molecular Properties

• Compound Name: [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate
• PubChem CID: 23376713
• Molecular Formula: C58H76N10O22S2
• Molecular Weight: 1329.43 g/mol
• Exact Mass: 1328.46
• IUPAC Name: [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate
• SMILES: COCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)s2)cc1
• InChI: InChI=1S/C58H76N10O22S2/c1-28-26-68-46(47(28)75)54(82)60-25-34(70)22-37(61-50(78)30-9-11-31(12-10-30)55-65-66-56(91-55)32-13-16-36(17-14-32)89-20-8-6-4-5-7-19-88-3)51(79)62-43(29(2)69)57(83)67-27-35(71)23-38(67)52(80)64-45(53(81)63-44(58(68)84)40(73)24-42(59)74)49(77)48(76)33-15-18-39(72)41(21-33)90-92(85,86)87/h9-18,21,28-29,34-35,37-38,40,43-49,69-73,75-77H,4-8,19-20,22-27H2,1-3H3,(H2,59,74)(H,60,82)(H,61,78)(H,62,79)(H,63,81)(H,64,80)(H,85,86,87)/t28-,29+,34-,35+,37-,38?,40+,43?,44?,45?,46?,47-,48-,49-/m0/s1
• InChIKey: VJAUCMMACQKXRK-WWZBRQLFSA-N
• XLogP: -2.95
• TPSA: 498.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.43
LogP ≤ 5	-2.95
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	24

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 [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate?

The IUPAC name of [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate (CID 23376713) is [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate.

What is the SMILES notation for [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate?

The canonical SMILES for [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate is COCCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@H](O)CNC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)s2)cc1.

What is the InChIKey of [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate?

The InChIKey is VJAUCMMACQKXRK-WWZBRQLFSA-N. The full InChI is InChI=1S/C58H76N10O22S2/c1-28-26-68-46(47(28)75)54(82)60-25-34(70)22-37(61-50(78)30-9-11-31(12-10-30)55-65-66-56(91-55)32-13-16-36(17-14-32)89-20-8-6-4-5-7-19-88-3)51(79)62-43(29(2)69)57(83)67-27-35(71)23-38(67)52(80)64-45(53(81)63-44(58(68)84)40(73)24-42(59)74)49(77)48(76)33-15-18-39(72)41(21-33)90-92(85,86)87/h9-18,21,28-29,34-35,37-38,40,43-49,69-73,75-77H,4-8,19-20,22-27H2,1-3H3,(H2,59,74)(H,60,82)(H,61,78)(H,62,79)(H,63,81)(H,64,80)(H,85,86,87)/t28-,29+,34-,35+,37-,38?,40+,43?,44?,45?,46?,47-,48-,49-/m0/s1.

What are the key properties of [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate?

[5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate has a molecular weight of 1329.43 g/mol, XLogP of -2.95, 22 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S,2S)-2-[(11R,18S,20S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-18-[[4-[5-[4-(7-methoxyheptoxy)phenyl]-1,3,4-thiadiazol-2-yl]benzoyl]amino]-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] hydrogen sulfate is sourced from PubChem (CID 23376713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).