N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide

C52H103NO8 — CID 101360225

About N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide

N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide (PubChem CID 101360225) has the molecular formula C52H103NO8 and a molecular weight of 870.39 g/mol. Its IUPAC name is N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide.

Molecular Properties

• Compound Name: N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide
• PubChem CID: 101360225
• Molecular Formula: C52H103NO8
• Molecular Weight: 870.39 g/mol
• Exact Mass: 869.77
• IUPAC Name: N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C52H103NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-48(56)53-44(39-38-41-46-50(58)52(60)51(59)47(43-54)61-46)49(57)45(55)40-36-34-32-30-28-16-14-12-10-8-6-4-2/h44-47,49-52,54-55,57-60H,3-43H2,1-2H3,(H,53,56)/t44-,45+,46+,47+,49-,50-,51-,52+/m0/s1
• InChIKey: FEPADWZRKLVEPN-OMSRYFMXSA-N
• XLogP: 11.68
• TPSA: 159.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 45
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.39
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	7
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-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide?

The IUPAC name of N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide (CID 101360225) is N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide.

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

The canonical SMILES for N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

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

The InChIKey is FEPADWZRKLVEPN-OMSRYFMXSA-N. The full InChI is InChI=1S/C52H103NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-42-48(56)53-44(39-38-41-46-50(58)52(60)51(59)47(43-54)61-46)49(57)45(55)40-36-34-32-30-28-16-14-12-10-8-6-4-2/h44-47,49-52,54-55,57-60H,3-43H2,1-2H3,(H,53,56)/t44-,45+,46+,47+,49-,50-,51-,52+/m0/s1.

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

N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide has a molecular weight of 870.39 g/mol, XLogP of 11.68, 45 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S,6R)-5,6-dihydroxy-1-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]icosan-4-yl]hexacosanamide is sourced from PubChem (CID 101360225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).