(2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C16H26N2O11 — CID 91859184

About (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 91859184) has the molecular formula C16H26N2O11 and a molecular weight of 422.39 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 91859184
• Molecular Formula: C16H26N2O11
• Molecular Weight: 422.39 g/mol
• Exact Mass: 422.15
• IUPAC Name: (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](C)OC(O)[C@@H]2NC(C)=O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C16H26N2O11/c1-4-9(21)12(8(15(26)27-4)18-6(3)20)28-16-7(17-5(2)19)10(22)11(23)13(29-16)14(24)25/h4,7-13,15-16,21-23,26H,1-3H3,(H,17,19)(H,18,20)(H,24,25)/t4-,7-,8-,9-,10-,11-,12-,13+,15?,16+/m1/s1
• InChIKey: XYZHKJQHXUZGSK-WAHRTEMNSA-N
• XLogP: -3.99
• TPSA: 204.11 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.39
LogP ≤ 5	-3.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 91859184) is (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](C)OC(O)[C@@H]2NC(C)=O)O[C@H](C(=O)O)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is XYZHKJQHXUZGSK-WAHRTEMNSA-N. The full InChI is InChI=1S/C16H26N2O11/c1-4-9(21)12(8(15(26)27-4)18-6(3)20)28-16-7(17-5(2)19)10(22)11(23)13(29-16)14(24)25/h4,7-13,15-16,21-23,26H,1-3H3,(H,17,19)(H,18,20)(H,24,25)/t4-,7-,8-,9-,10-,11-,12-,13+,15?,16+/m1/s1.

What are the key properties of (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 422.39 g/mol, XLogP of -3.99, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-5-acetamido-6-[(3R,4R,5R,6R)-3-acetamido-2,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 91859184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).