N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C20H38N2O10 — CID 58201950

About N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 58201950) has the molecular formula C20H38N2O10 and a molecular weight of 466.53 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 58201950
• Molecular Formula: C20H38N2O10
• Molecular Weight: 466.53 g/mol
• Exact Mass: 466.25
• IUPAC Name: N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](O[C@@H](C(O)[C@H](CC(C)(C)C)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C20H38N2O10/c1-9(25)21-11(6-20(3,4)5)15(28)18(12(27)7-23)32-19-14(22-10(2)26)17(30)16(29)13(8-24)31-19/h11-19,23-24,27-30H,6-8H2,1-5H3,(H,21,25)(H,22,26)/t11-,12+,13+,14+,15?,16+,17+,18+,19-/m0/s1
• InChIKey: VUYGBIXPMDDWKM-XCXCBYNTSA-N
• XLogP: -3.03
• TPSA: 198.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.53
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 58201950) is N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@@H](C(O)[C@H](CC(C)(C)C)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is VUYGBIXPMDDWKM-XCXCBYNTSA-N. The full InChI is InChI=1S/C20H38N2O10/c1-9(25)21-11(6-20(3,4)5)15(28)18(12(27)7-23)32-19-14(22-10(2)26)17(30)16(29)13(8-24)31-19/h11-19,23-24,27-30H,6-8H2,1-5H3,(H,21,25)(H,22,26)/t11-,12+,13+,14+,15?,16+,17+,18+,19-/m0/s1.

What are the key properties of N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 466.53 g/mol, XLogP of -3.03, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5S,6R)-2-[(2R,3S,5S)-5-acetamido-1,2,4-trihydroxy-7,7-dimethyloctan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 58201950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).