N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide

C38H73NO8 — CID 134725387

About N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide (PubChem CID 134725387) has the molecular formula C38H73NO8 and a molecular weight of 672.00 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide
• PubChem CID: 134725387
• Molecular Formula: C38H73NO8
• Molecular Weight: 672.00 g/mol
• Exact Mass: 671.53
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide
• SMILES: CCCCCC/C=C/CCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C38H73NO8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-34(42)39-31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)32(41)27-25-23-21-19-14-12-10-8-6-4-2/h14,19,31-33,35-38,40-41,43-45H,3-13,15-18,20-30H2,1-2H3,(H,39,42)/b19-14+/t31-,32+,33-,35-,36?,37?,38-/m0/s1
• InChIKey: CVNPHBMDCSCYGE-XJCDQVAISA-N
• XLogP: 6.61
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 31
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.00
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide (CID 134725387) is N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide.

What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide?

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide is CCCCCC/C=C/CCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide?

The InChIKey is CVNPHBMDCSCYGE-XJCDQVAISA-N. The full InChI is InChI=1S/C38H73NO8/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-34(42)39-31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)32(41)27-25-23-21-19-14-12-10-8-6-4-2/h14,19,31-33,35-38,40-41,43-45H,3-13,15-18,20-30H2,1-2H3,(H,39,42)/b19-14+/t31-,32+,33-,35-,36?,37?,38-/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide?

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide has a molecular weight of 672.00 g/mol, XLogP of 6.61, 31 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]heptadecanamide is sourced from PubChem (CID 134725387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).