N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide

C38H75NO8 — CID 134719370

About N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide (PubChem CID 134719370) has the molecular formula C38H75NO8 and a molecular weight of 674.02 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide
• PubChem CID: 134719370
• Molecular Formula: C38H75NO8
• Molecular Weight: 674.02 g/mol
• Exact Mass: 673.55
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C38H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-19-12-10-8-6-4-2/h31-33,35-38,40-41,43-45H,3-30H2,1-2H3,(H,39,42)/t31-,32+,33+,35+,36?,37?,38+/m0/s1
• InChIKey: ASLCYWHHSARHEU-ISTDJTIDSA-N
• XLogP: 6.83
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.02
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide (CID 134719370) is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide is CCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCC.

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

The InChIKey is ASLCYWHHSARHEU-ISTDJTIDSA-N. The full InChI is InChI=1S/C38H75NO8/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-32(41)31(30-46-38-37(45)36(44)35(43)33(29-40)47-38)39-34(42)28-26-24-22-19-12-10-8-6-4-2/h31-33,35-38,40-41,43-45H,3-30H2,1-2H3,(H,39,42)/t31-,32+,33+,35+,36?,37?,38+/m0/s1.

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

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide has a molecular weight of 674.02 g/mol, XLogP of 6.83, 32 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]dodecanamide is sourced from PubChem (CID 134719370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).