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

C39H75NO8 — CID 134728160

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

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]hexadecanamide (PubChem CID 134728160) has the molecular formula C39H75NO8 and a molecular weight of 686.03 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]oxyheptadec-8-en-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]hexadecanamide
• PubChem CID: 134728160
• Molecular Formula: C39H75NO8
• Molecular Weight: 686.03 g/mol
• Exact Mass: 685.55
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]hexadecanamide
• SMILES: CCCCCCCC/C=C/CCCC[C@@H](O)[C@H](CO[C@H]1O[C@@H](CO)[C@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(43)40-32(31-47-39-38(46)37(45)36(44)34(30-41)48-39)33(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,32-34,36-39,41-42,44-46H,3-17,19,21-31H2,1-2H3,(H,40,43)/b20-18+/t32-,33+,34-,36-,37?,38?,39-/m0/s1
• InChIKey: DVLDUJQENMOHSI-NDDMRNTGSA-N
• XLogP: 7.00
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	686.03
LogP ≤ 5	7.00
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]oxyheptadec-8-en-2-yl]hexadecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]hexadecanamide (CID 134728160) is N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]hexadecanamide.

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]oxyheptadec-8-en-2-yl]hexadecanamide?

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

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

The InChIKey is DVLDUJQENMOHSI-NDDMRNTGSA-N. The full InChI is InChI=1S/C39H75NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(43)40-32(31-47-39-38(46)37(45)36(44)34(30-41)48-39)33(42)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,32-34,36-39,41-42,44-46H,3-17,19,21-31H2,1-2H3,(H,40,43)/b20-18+/t32-,33+,34-,36-,37?,38?,39-/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]oxyheptadec-8-en-2-yl]hexadecanamide?

N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]hexadecanamide has a molecular weight of 686.03 g/mol, XLogP of 7.00, 32 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]oxyheptadec-8-en-2-yl]hexadecanamide is sourced from PubChem (CID 134728160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).