N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide

C22H38N2O13 — CID 134837701

About N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide

N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide (PubChem CID 134837701) has the molecular formula C22H38N2O13 and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide.

Molecular Properties

• Compound Name: N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide
• PubChem CID: 134837701
• Molecular Formula: C22H38N2O13
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.24
• IUPAC Name: N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide
• SMILES: COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2NC(C)=O)C(OC(C)C(C)=O)C1NC(=O)CO
• InChI: InChI=1S/C22H38N2O13/c1-9(28)10(2)34-20-16(24-14(30)8-27)21(33-5)35-13(7-26)19(20)37-22-15(23-11(3)29)17(31)18(32-4)12(6-25)36-22/h10,12-13,15-22,25-27,31H,6-8H2,1-5H3,(H,23,29)(H,24,30)
• InChIKey: QDGYXAVXWWHQOA-UHFFFAOYSA-N
• XLogP: -3.83
• TPSA: 211.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide?

The IUPAC name of N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide (CID 134837701) is N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide.

What is the SMILES notation for N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide?

The canonical SMILES for N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide is COC1OC(CO)C(OC2OC(CO)C(OC)C(O)C2NC(C)=O)C(OC(C)C(C)=O)C1NC(=O)CO.

What is the InChIKey of N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide?

The InChIKey is QDGYXAVXWWHQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O13/c1-9(28)10(2)34-20-16(24-14(30)8-27)21(33-5)35-13(7-26)19(20)37-22-15(23-11(3)29)17(31)18(32-4)12(6-25)36-22/h10,12-13,15-22,25-27,31H,6-8H2,1-5H3,(H,23,29)(H,24,30).

What are the key properties of N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide?

N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide has a molecular weight of 538.55 g/mol, XLogP of -3.83, 12 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-6-(hydroxymethyl)-2-methoxy-4-(3-oxobutan-2-yloxy)oxan-3-yl]-2-hydroxyacetamide is sourced from PubChem (CID 134837701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).