N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

C52H103NO9 — CID 25147314

About N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide

N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (PubChem CID 25147314) has the molecular formula C52H103NO9 and a molecular weight of 886.39 g/mol. Its IUPAC name is N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
• PubChem CID: 25147314
• Molecular Formula: C52H103NO9
• Molecular Weight: 886.39 g/mol
• Exact Mass: 885.76
• IUPAC Name: N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C52H103NO9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(55)53-44(42-61-52-51(59)50(58)49(57)46(62-52)43-60-6-3)48(56)45(54)40-38-36-34-32-30-18-16-14-12-10-8-5-2/h44-46,48-52,54,56-59H,4-43H2,1-3H3,(H,53,55)/t44-,45+,46+,48-,49-,50-,51+,52-/m0/s1
• InChIKey: MFERRQBPRXDUME-OEUZROOQSA-N
• XLogP: 11.53
• TPSA: 157.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.39
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?

The IUPAC name of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide (CID 25147314) is N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?

The canonical SMILES for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](COCC)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?

The InChIKey is MFERRQBPRXDUME-OEUZROOQSA-N. The full InChI is InChI=1S/C52H103NO9/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-47(55)53-44(42-61-52-51(59)50(58)49(57)46(62-52)43-60-6-3)48(56)45(54)40-38-36-34-32-30-18-16-14-12-10-8-5-2/h44-46,48-52,54,56-59H,4-43H2,1-3H3,(H,53,55)/t44-,45+,46+,48-,49-,50-,51+,52-/m0/s1.

What are the key properties of N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide?

N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide has a molecular weight of 886.39 g/mol, XLogP of 11.53, 46 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-1-[(2S,3R,4S,5R,6R)-6-(ethoxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide is sourced from PubChem (CID 25147314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).