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

C48H93NO9 — CID 86290163

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

2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide (PubChem CID 86290163) has the molecular formula C48H93NO9 and a molecular weight of 828.27 g/mol. Its IUPAC name is 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide.

Molecular Properties

• Compound Name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
• PubChem CID: 86290163
• Molecular Formula: C48H93NO9
• Molecular Weight: 828.27 g/mol
• Exact Mass: 827.69
• IUPAC Name: 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide
• SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)/b36-34+/t40-,41+,42?,43+,44-,45-,46+,48?/m0/s1
• InChIKey: ZXWQZGROTQMXME-INPPVFDDSA-N
• XLogP: 9.48
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.27
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide?

The IUPAC name of 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide (CID 86290163) is 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide.

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

The canonical SMILES for 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is ZXWQZGROTQMXME-INPPVFDDSA-N. The full InChI is InChI=1S/C48H93NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-46,48,50-55H,3-33,35,37-39H2,1-2H3,(H,49,56)/b36-34+/t40-,41+,42?,43+,44-,45-,46+,48?/m0/s1.

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

2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide has a molecular weight of 828.27 g/mol, XLogP of 9.48, 41 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-N-[(E,2S,3R)-3-hydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tetracosanamide is sourced from PubChem (CID 86290163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).