N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C28H44N2O21 — CID 10290387

About N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 10290387) has the molecular formula C28H44N2O21 and a molecular weight of 744.65 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 10290387
• Molecular Formula: C28H44N2O21
• Molecular Weight: 744.65 g/mol
• Exact Mass: 744.24
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C28H44N2O21/c1-7(35)29-13-23(16(38)10(4-32)45-25(13)44)50-28-21(43)19(41)22(12(6-34)48-28)49-26-14(30-8(2)36)24(17(39)11(5-33)46-26)51-27-20(42)18(40)15(37)9(3-31)47-27/h3,6,9-28,32-33,37-44H,4-5H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+/m1/s1
• InChIKey: BLMJSKLDANKHKY-SPDYMAOCSA-N
• XLogP: -9.05
• TPSA: 359.25 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.65
LogP ≤ 5	-9.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 10290387) is N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O[C@@H]2O[C@H](C=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is BLMJSKLDANKHKY-SPDYMAOCSA-N. The full InChI is InChI=1S/C28H44N2O21/c1-7(35)29-13-23(16(38)10(4-32)45-25(13)44)50-28-21(43)19(41)22(12(6-34)48-28)49-26-14(30-8(2)36)24(17(39)11(5-33)46-26)51-27-20(42)18(40)15(37)9(3-31)47-27/h3,6,9-28,32-33,37-44H,4-5H2,1-2H3,(H,29,35)(H,30,36)/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 744.65 g/mol, XLogP of -9.05, 12 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-4-[(2R,3R,4R,5S,6S)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4-[(2R,3R,4S,5S,6S)-6-formyl-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-formyl-3,4-dihydroxyoxan-2-yl]oxy-2,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 10290387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).