N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide

C34H67NO8 — CID 142636092

About N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide

N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide (PubChem CID 142636092) has the molecular formula C34H67NO8 and a molecular weight of 617.91 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide
• PubChem CID: 142636092
• Molecular Formula: C34H67NO8
• Molecular Weight: 617.91 g/mol
• Exact Mass: 617.49
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C34H67NO8/c1-3-5-7-9-11-13-14-16-18-20-22-24-30(38)35-27(28(37)23-21-19-17-15-12-10-8-6-4-2)26-42-34-33(41)32(40)31(39)29(25-36)43-34/h27-29,31-34,36-37,39-41H,3-26H2,1-2H3,(H,35,38)/t27-,28+,29+,31-,32-,33+,34-/m0/s1
• InChIKey: KDBCSSSNRAEUSE-FQFRDZQLSA-N
• XLogP: 5.27
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.91
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide (CID 142636092) is N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide is CCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CCCCCCCCCCC.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide?

The InChIKey is KDBCSSSNRAEUSE-FQFRDZQLSA-N. The full InChI is InChI=1S/C34H67NO8/c1-3-5-7-9-11-13-14-16-18-20-22-24-30(38)35-27(28(37)23-21-19-17-15-12-10-8-6-4-2)26-42-34-33(41)32(40)31(39)29(25-36)43-34/h27-29,31-34,36-37,39-41H,3-26H2,1-2H3,(H,35,38)/t27-,28+,29+,31-,32-,33+,34-/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide?

N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide has a molecular weight of 617.91 g/mol, XLogP of 5.27, 28 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]tetradecanamide is sourced from PubChem (CID 142636092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).