[5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

C33H49NO22 — CID 162945415

About [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate

[5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 162945415) has the molecular formula C33H49NO22 and a molecular weight of 811.74 g/mol. Its IUPAC name is [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 162945415
• Molecular Formula: C33H49NO22
• Molecular Weight: 811.74 g/mol
• Exact Mass: 811.27
• IUPAC Name: [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: COC1OC(CO)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2NC(C)=O)C1O
• InChI: InChI=1S/C33H49NO22/c1-12(36)34-22-23(43)25(55-33-30(51-18(7)42)29(50-17(6)41)27(49-16(5)40)21(54-33)11-47-14(3)38)20(10-46-13(2)37)53-31(22)56-28-24(44)32(45-8)52-19(9-35)26(28)48-15(4)39/h19-33,35,43-44H,9-11H2,1-8H3,(H,34,36)
• InChIKey: PLCLEHLUBFKFBS-UHFFFAOYSA-N
• XLogP: -3.35
• TPSA: 302.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.74
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 162945415) is [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is COC1OC(CO)C(OC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2NC(C)=O)C1O.

What is the InChIKey of [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is PLCLEHLUBFKFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49NO22/c1-12(36)34-22-23(43)25(55-33-30(51-18(7)42)29(50-17(6)41)27(49-16(5)40)21(54-33)11-47-14(3)38)20(10-46-13(2)37)53-31(22)56-28-24(44)32(45-8)52-19(9-35)26(28)48-15(4)39/h19-33,35,43-44H,9-11H2,1-8H3,(H,34,36).

What are the key properties of [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 811.74 g/mol, XLogP of -3.35, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[3-acetyloxy-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162945415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).