N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane

C52H105NO7 — CID 161425416

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane (PubChem CID 161425416) has the molecular formula C52H105NO7 and a molecular weight of 856.41 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane
• PubChem CID: 161425416
• Molecular Formula: C52H105NO7
• Molecular Weight: 856.41 g/mol
• Exact Mass: 855.79
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane
• SMILES: C.CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1CC(C)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C51H101NO7.CH4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(54)52-44(42-59-46-41-43(3)48(55)51(58)50(46)57)49(56)45(53)39-37-35-33-31-29-17-15-13-11-9-7-5-2;/h43-46,48-51,53,55-58H,4-42H2,1-3H3,(H,52,54);1H4/t43?,44-,45+,46-,48-,49-,50?,51-;/m0./s1
• InChIKey: VXHHNIWIXIXRMY-PKESMALYSA-N
• XLogP: 12.81
• TPSA: 139.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	856.41
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane (CID 161425416) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane is C.CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1CC(C)[C@H](O)[C@H](O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane?

The InChIKey is VXHHNIWIXIXRMY-PKESMALYSA-N. The full InChI is InChI=1S/C51H101NO7.CH4/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(54)52-44(42-59-46-41-43(3)48(55)51(58)50(46)57)49(56)45(53)39-37-35-33-31-29-17-15-13-11-9-7-5-2;/h43-46,48-51,53,55-58H,4-42H2,1-3H3,(H,52,54);1H4/t43?,44-,45+,46-,48-,49-,50?,51-;/m0./s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane has a molecular weight of 856.41 g/mol, XLogP of 12.81, 43 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(1S,3S,4S)-2,3,4-trihydroxy-5-methylcyclohexyl]oxyoctadecan-2-yl]hexacosanamide;methane is sourced from PubChem (CID 161425416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).