[5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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

C57H74N10O22S2 — CID 135665842

About [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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 135665842) has the molecular formula C57H74N10O22S2 and a molecular weight of 1315.40 g/mol. Its IUPAC name is [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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: 135665842
• Molecular Formula: C57H74N10O22S2
• Molecular Weight: 1315.40 g/mol
• Exact Mass: 1314.44
• IUPAC Name: [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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: COCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)s2)cc1
• InChI: InChI=1S/C57H74N10O22S2/c1-27-25-67-45(46(27)74)53(81)59-24-33(69)21-36(60-49(77)29-8-10-30(11-9-29)54-64-65-55(90-54)31-12-15-35(16-13-31)88-19-7-5-4-6-18-87-3)50(78)61-42(28(2)68)56(82)66-26-34(70)22-37(66)51(79)63-44(52(80)62-43(57(67)83)39(72)23-41(58)73)48(76)47(75)32-14-17-38(71)40(20-32)89-91(84,85)86/h8-17,20,27-28,33-34,36-37,39,42-48,68-72,74-76H,4-7,18-19,21-26H2,1-3H3,(H2,58,73)(H,59,81)(H,60,77)(H,61,78)(H,62,80)(H,63,79)(H,84,85,86)/t27-,28-,33+,34+,36-,37-,39+,42-,43-,44-,45-,46-,47-,48-/m0/s1
• InChIKey: JFGFPXNUYPICPQ-MNAKOUAQSA-N
• XLogP: -3.34
• TPSA: 498.89 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1315.40
LogP ≤ 5	-3.34
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-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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 135665842) is [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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 COCCCCCCOc1ccc(-c2nnc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)CNC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@H](C)O)NC4=O)cc3)s2)cc1.

What is the InChIKey of [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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 JFGFPXNUYPICPQ-MNAKOUAQSA-N. The full InChI is InChI=1S/C57H74N10O22S2/c1-27-25-67-45(46(27)74)53(81)59-24-33(69)21-36(60-49(77)29-8-10-30(11-9-29)54-64-65-55(90-54)31-12-15-35(16-13-31)88-19-7-5-4-6-18-87-3)50(78)61-42(28(2)68)56(82)66-26-34(70)22-37(66)51(79)63-44(52(80)62-43(57(67)83)39(72)23-41(58)73)48(76)47(75)32-14-17-38(71)40(20-32)89-91(84,85)86/h8-17,20,27-28,33-34,36-37,39,42-48,68-72,74-76H,4-7,18-19,21-26H2,1-3H3,(H2,58,73)(H,59,81)(H,60,77)(H,61,78)(H,62,80)(H,63,79)(H,84,85,86)/t27-,28-,33+,34+,36-,37-,39+,42-,43-,44-,45-,46-,47-,48-/m0/s1.

What are the key properties of [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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 1315.40 g/mol, XLogP of -3.34, 21 rotatable bonds, 15 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S,2S)-2-[(3S,6S,9S,11R,15S,18S,20R,24S,25S,26S)-3-[(1R)-3-amino-1-hydroxy-3-oxopropyl]-11,20,25-trihydroxy-15-[(1S)-1-hydroxyethyl]-18-[[4-[5-[4-(6-methoxyhexoxy)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 135665842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).