(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C51H87N5O8 — CID 73389096

About (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 73389096) has the molecular formula C51H87N5O8 and a molecular weight of 898.28 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 73389096
• Molecular Formula: C51H87N5O8
• Molecular Weight: 898.28 g/mol
• Exact Mass: 897.66
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCc1cn([C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)c2cnn(CCCCCCc3ccc(C)cc3)c2)nn1
• InChI: InChI=1S/C51H87N5O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-43-37-56(54-53-43)44(39-63-51-50(62)49(61)48(60)45(38-57)64-51)47(59)46(58)42-35-52-55(36-42)34-27-24-23-25-28-41-32-30-40(2)31-33-41/h30-33,35-37,44-51,57-62H,3-29,34,38-39H2,1-2H3/t44-,45+,46+,47-,48-,49-,50+,51-/m0/s1
• InChIKey: REZYZLWXSZREFN-REBVYZTESA-N
• XLogP: 8.79
• TPSA: 188.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	898.28
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 73389096) is (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCCCCCCCCCCCCCCCCCCc1cn([C@@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)c2cnn(CCCCCCc3ccc(C)cc3)c2)nn1.

What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is REZYZLWXSZREFN-REBVYZTESA-N. The full InChI is InChI=1S/C51H87N5O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-29-43-37-56(54-53-43)44(39-63-51-50(62)49(61)48(60)45(38-57)64-51)47(59)46(58)42-35-52-55(36-42)34-27-24-23-25-28-41-32-30-40(2)31-33-41/h30-33,35-37,44-51,57-62H,3-29,34,38-39H2,1-2H3/t44-,45+,46+,47-,48-,49-,50+,51-/m0/s1.

What are the key properties of (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 898.28 g/mol, XLogP of 8.79, 37 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,5R,6R)-2-[(2S,3S,4R)-3,4-dihydroxy-4-[1-[6-(4-methylphenyl)hexyl]pyrazol-4-yl]-2-(4-tricosyltriazol-1-yl)butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 73389096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).