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

C45H89NO5 — CID 171119572

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

2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide (PubChem CID 171119572) has the molecular formula C45H89NO5 and a molecular weight of 724.21 g/mol. Its IUPAC name is 2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide
• PubChem CID: 171119572
• Molecular Formula: C45H89NO5
• Molecular Weight: 724.21 g/mol
• Exact Mass: 723.67
• IUPAC Name: 2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](CO)[C@H](O)/C=C/[C@H](O)CCCCCCCCCCCC
• InChI: InChI=1S/C45H89NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(50)45(51)46-42(40-47)43(49)39-38-41(48)36-34-32-30-28-14-12-10-8-6-4-2/h38-39,41-44,47-50H,3-37,40H2,1-2H3,(H,46,51)/b39-38+/t41-,42+,43-,44?/m1/s1
• InChIKey: UHPGVICVJJQLJH-GQPQHBRQSA-N
• XLogP: 11.80
• TPSA: 110.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 41
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.21
LogP ≤ 5	11.80
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 2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide?

The IUPAC name of 2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide (CID 171119572) is 2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide.

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

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

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

The InChIKey is UHPGVICVJJQLJH-GQPQHBRQSA-N. The full InChI is InChI=1S/C45H89NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-44(50)45(51)46-42(40-47)43(49)39-38-41(48)36-34-32-30-28-14-12-10-8-6-4-2/h38-39,41-44,47-50H,3-37,40H2,1-2H3,(H,46,51)/b39-38+/t41-,42+,43-,44?/m1/s1.

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

2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide has a molecular weight of 724.21 g/mol, XLogP of 11.80, 41 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]heptacosanamide is sourced from PubChem (CID 171119572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).