N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide

C39H75NO7 — CID 101410146

About N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide (PubChem CID 101410146) has the molecular formula C39H75NO7 and a molecular weight of 670.03 g/mol. Its IUPAC name is N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
• PubChem CID: 101410146
• Molecular Formula: C39H75NO7
• Molecular Weight: 670.03 g/mol
• Exact Mass: 669.55
• IUPAC Name: N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C39H75NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(41)33(31-46-39-38(45)37(44)35(42)32-47-39)40-36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-39,41-42,44-45H,3-26,28,30-32H2,1-2H3,(H,40,43)/b29-27+/t33-,34+,35-,37-,38+,39+/m0/s1
• InChIKey: ZRPAHOVGEGMVTB-FRKQUOGOSA-N
• XLogP: 8.03
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.03
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide?

The IUPAC name of N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide (CID 101410146) is N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide.

What is the SMILES notation for N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide?

The canonical SMILES for N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide?

The InChIKey is ZRPAHOVGEGMVTB-FRKQUOGOSA-N. The full InChI is InChI=1S/C39H75NO7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(41)33(31-46-39-38(45)37(44)35(42)32-47-39)40-36(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,33-35,37-39,41-42,44-45H,3-26,28,30-32H2,1-2H3,(H,40,43)/b29-27+/t33-,34+,35-,37-,38+,39+/m0/s1.

What are the key properties of N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide?

N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide has a molecular weight of 670.03 g/mol, XLogP of 8.03, 32 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoctadec-4-en-2-yl]hexadecanamide is sourced from PubChem (CID 101410146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).