N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C16H31NO11 — CID 59715556

About N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 59715556) has the molecular formula C16H31NO11 and a molecular weight of 413.42 g/mol. Its IUPAC name is N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

• Compound Name: N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• PubChem CID: 59715556
• Molecular Formula: C16H31NO11
• Molecular Weight: 413.42 g/mol
• Exact Mass: 413.19
• IUPAC Name: N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
• SMILES: CCCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
• InChI: InChI=1S/C16H31NO11/c1-2-3-4-17-15(26)12(24)11(23)14(7(20)5-18)28-16-13(25)10(22)9(21)8(6-19)27-16/h7-14,16,18-25H,2-6H2,1H3,(H,17,26)
• InChIKey: GYSQEOHXBXVQFJ-UHFFFAOYSA-N
• XLogP: -4.84
• TPSA: 209.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	413.42
LogP ≤ 5	-4.84
H-Bond Donors ≤ 5	9
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-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The IUPAC name of N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 59715556) is N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

What is the SMILES notation for N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The canonical SMILES for N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is CCCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.

What is the InChIKey of N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

The InChIKey is GYSQEOHXBXVQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO11/c1-2-3-4-17-15(26)12(24)11(23)14(7(20)5-18)28-16-13(25)10(22)9(21)8(6-19)27-16/h7-14,16,18-25H,2-6H2,1H3,(H,17,26).

What are the key properties of N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?

N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 413.42 g/mol, XLogP of -4.84, 11 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 59715556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).