N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

C22H41NO11 — CID 163304490

About N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide

N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (PubChem CID 163304490) has the molecular formula C22H41NO11 and a molecular weight of 495.57 g/mol. Its IUPAC name is N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• PubChem CID: 163304490
• Molecular Formula: C22H41NO11
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.27
• IUPAC Name: N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
• SMILES: CCCCCCCCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1NC(C)=O
• InChI: InChI=1S/C22H41NO11/c1-3-4-5-6-7-8-9-31-21-15(23-12(2)26)17(28)20(14(11-25)33-21)34-22-19(30)18(29)16(27)13(10-24)32-22/h13-22,24-25,27-30H,3-11H2,1-2H3,(H,23,26)
• InChIKey: ZMHROAVAQHSNOY-UHFFFAOYSA-N
• XLogP: -1.87
• TPSA: 187.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	-1.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The IUPAC name of N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide (CID 163304490) is N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide.

What is the SMILES notation for N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The canonical SMILES for N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is CCCCCCCCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1NC(C)=O.

What is the InChIKey of N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

The InChIKey is ZMHROAVAQHSNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO11/c1-3-4-5-6-7-8-9-31-21-15(23-12(2)26)17(28)20(14(11-25)33-21)34-22-19(30)18(29)16(27)13(10-24)32-22/h13-22,24-25,27-30H,3-11H2,1-2H3,(H,23,26).

What are the key properties of N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide?

N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide has a molecular weight of 495.57 g/mol, XLogP of -1.87, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-hydroxy-6-(hydroxymethyl)-2-octoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide is sourced from PubChem (CID 163304490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).