(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C17H29NO14 — CID 102144866

About (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 102144866) has the molecular formula C17H29NO14 and a molecular weight of 471.41 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 102144866
• Molecular Formula: C17H29NO14
• Molecular Weight: 471.41 g/mol
• Exact Mass: 471.16
• IUPAC Name: (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1C(O)C[C@@](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-14(9)10(24)7(23)3-19)32-15-13(27)12(26)11(25)8(4-20)30-15/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6?,7-,8-,9-,10-,11-,12+,13-,14-,15+,17-/m1/s1
• InChIKey: NNYPRLGXIZKSOK-ZXBBAGJDSA-N
• XLogP: -6.05
• TPSA: 255.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	-6.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 102144866) is (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

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

What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is NNYPRLGXIZKSOK-ZXBBAGJDSA-N. The full InChI is InChI=1S/C17H29NO14/c1-5(21)18-9-6(22)2-17(16(28)29,31-14(9)10(24)7(23)3-19)32-15-13(27)12(26)11(25)8(4-20)30-15/h6-15,19-20,22-27H,2-4H2,1H3,(H,18,21)(H,28,29)/t6?,7-,8-,9-,10-,11-,12+,13-,14-,15+,17-/m1/s1.

What are the key properties of (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 471.41 g/mol, XLogP of -6.05, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 102144866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).