(2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid

C26H44N2O19 — CID 171126572

About (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid

(2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid (PubChem CID 171126572) has the molecular formula C26H44N2O19 and a molecular weight of 688.63 g/mol. Its IUPAC name is (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid.

Molecular Properties

• Compound Name: (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid
• PubChem CID: 171126572
• Molecular Formula: C26H44N2O19
• Molecular Weight: 688.63 g/mol
• Exact Mass: 688.25
• IUPAC Name: (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)C(=O)O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H]1O
• InChI: InChI=1S/C26H44N2O19/c1-7-15(34)19(38)20(39)26(42-7)47-22-14(28-9(3)33)25(43-10(4-29)16(22)35)46-21-12(6-31)45-24(13(18(21)37)27-8(2)32)44-11(5-30)17(36)23(40)41/h7,10-22,24-26,29-31,34-39H,4-6H2,1-3H3,(H,27,32)(H,28,33)(H,40,41)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,24+,25+,26-/m0/s1
• InChIKey: FOEZERSUCJYFRN-NWQGCOKKSA-N
• XLogP: -7.43
• TPSA: 332.95 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	688.63
LogP ≤ 5	-7.43
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid?

The IUPAC name of (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid (CID 171126572) is (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid.

What is the SMILES notation for (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid?

The canonical SMILES for (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid is CC(=O)N[C@H]1[C@H](O[C@H](CO)[C@@H](O)C(=O)O)O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H]1O.

What is the InChIKey of (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid?

The InChIKey is FOEZERSUCJYFRN-NWQGCOKKSA-N. The full InChI is InChI=1S/C26H44N2O19/c1-7-15(34)19(38)20(39)26(42-7)47-22-14(28-9(3)33)25(43-10(4-29)16(22)35)46-21-12(6-31)45-24(13(18(21)37)27-8(2)32)44-11(5-30)17(36)23(40)41/h7,10-22,24-26,29-31,34-39H,4-6H2,1-3H3,(H,27,32)(H,28,33)(H,40,41)/t7-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,24+,25+,26-/m0/s1.

What are the key properties of (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid?

(2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid has a molecular weight of 688.63 g/mol, XLogP of -7.43, 13 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2R,3R,4R,5S,6R)-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxybutanoic acid is sourced from PubChem (CID 171126572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).