1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde

C23H37N3O17 — CID 163485190

About 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde

1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde (PubChem CID 163485190) has the molecular formula C23H37N3O17 and a molecular weight of 627.55 g/mol. Its IUPAC name is 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde.

Molecular Properties

• Compound Name: 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde
• PubChem CID: 163485190
• Molecular Formula: C23H37N3O17
• Molecular Weight: 627.55 g/mol
• Exact Mass: 627.21
• IUPAC Name: 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde
• SMILES: O=Cc1cn(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C(O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C23H37N3O17/c27-4-8-3-26(25-24-8)1-2-38-21-18(35)16(33)13(30)10(42-21)6-40-23-20(37)17(34)14(31)11(43-23)7-39-22-19(36)15(32)12(29)9(5-28)41-22/h3-4,9-23,28-37H,1-2,5-7H2/t9?,10-,11-,12-,13-,14-,15+,16+,17?,18-,19-,20-,21-,22-,23-/m1/s1
• InChIKey: CHYZQQLKEBWYKV-AJSSBVLMSA-N
• XLogP: -7.44
• TPSA: 305.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	-7.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde?

The IUPAC name of 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde (CID 163485190) is 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde.

What is the SMILES notation for 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde?

The canonical SMILES for 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde is O=Cc1cn(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO[C@@H]4OC(CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)C(O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)nn1.

What is the InChIKey of 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde?

The InChIKey is CHYZQQLKEBWYKV-AJSSBVLMSA-N. The full InChI is InChI=1S/C23H37N3O17/c27-4-8-3-26(25-24-8)1-2-38-21-18(35)16(33)13(30)10(42-21)6-40-23-20(37)17(34)14(31)11(43-23)7-39-22-19(36)15(32)12(29)9(5-28)41-22/h3-4,9-23,28-37H,1-2,5-7H2/t9?,10-,11-,12-,13-,14-,15+,16+,17?,18-,19-,20-,21-,22-,23-/m1/s1.

What are the key properties of 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde?

1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde has a molecular weight of 627.55 g/mol, XLogP of -7.44, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde is sourced from PubChem (CID 163485190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).