32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide

C50H99NO5 — CID 171119499

About 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide

32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide (PubChem CID 171119499) has the molecular formula C50H99NO5 and a molecular weight of 794.34 g/mol. Its IUPAC name is 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide.

Molecular Properties

• Compound Name: 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide
• PubChem CID: 171119499
• Molecular Formula: C50H99NO5
• Molecular Weight: 794.34 g/mol
• Exact Mass: 793.75
• IUPAC Name: 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide
• SMILES: CCCCCCCCCCCC[C@@H](O)/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
• InChI: InChI=1S/C50H99NO5/c1-2-3-4-5-6-7-29-32-35-38-41-47(54)43-44-49(55)48(46-53)51-50(56)42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-28-31-34-37-40-45-52/h43-44,47-49,52-55H,2-42,45-46H2,1H3,(H,51,56)/b44-43+/t47-,48+,49-/m1/s1
• InChIKey: JTTVEHNUBXWZAN-PHIVUJTNSA-N
• XLogP: 13.75
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 47
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.34
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide?

The IUPAC name of 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide (CID 171119499) is 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide.

What is the SMILES notation for 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide?

The canonical SMILES for 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide is CCCCCCCCCCCC[C@@H](O)/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.

What is the InChIKey of 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide?

The InChIKey is JTTVEHNUBXWZAN-PHIVUJTNSA-N. The full InChI is InChI=1S/C50H99NO5/c1-2-3-4-5-6-7-29-32-35-38-41-47(54)43-44-49(55)48(46-53)51-50(56)42-39-36-33-30-27-25-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-26-28-31-34-37-40-45-52/h43-44,47-49,52-55H,2-42,45-46H2,1H3,(H,51,56)/b44-43+/t47-,48+,49-/m1/s1.

What are the key properties of 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide?

32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide has a molecular weight of 794.34 g/mol, XLogP of 13.75, 47 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 32-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]dotriacontanamide is sourced from PubChem (CID 171119499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).