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

C38H75NO7 — CID 141084718

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

N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide (PubChem CID 141084718) has the molecular formula C38H75NO7 and a molecular weight of 658.02 g/mol. Its IUPAC name is N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
• PubChem CID: 141084718
• Molecular Formula: C38H75NO7
• Molecular Weight: 658.02 g/mol
• Exact Mass: 657.55
• IUPAC Name: N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide
• SMILES: CCCCCCCCCCCCCCCC[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C38H75NO7/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-32(31-45-38-37(44)36(43)35(42)33(30-40)46-38)39-34(41)29-27-25-23-21-18-14-12-10-8-6-4-2/h32-33,35-38,40,42-44H,3-31H2,1-2H3,(H,39,41)/t32-,33+,35-,36+,37+,38-/m0/s1
• InChIKey: VYVSWGXCKNIWAN-ABVHZDGZSA-N
• XLogP: 7.86
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.02
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide (CID 141084718) is N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide.

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

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

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

The InChIKey is VYVSWGXCKNIWAN-ABVHZDGZSA-N. The full InChI is InChI=1S/C38H75NO7/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-32(31-45-38-37(44)36(43)35(42)33(30-40)46-38)39-34(41)29-27-25-23-21-18-14-12-10-8-6-4-2/h32-33,35-38,40,42-44H,3-31H2,1-2H3,(H,39,41)/t32-,33+,35-,36+,37+,38-/m0/s1.

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

N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide has a molecular weight of 658.02 g/mol, XLogP of 7.86, 32 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetradecanamide is sourced from PubChem (CID 141084718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).