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

C47H93NO7 — CID 54055972

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

N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide (PubChem CID 54055972) has the molecular formula C47H93NO7 and a molecular weight of 784.26 g/mol. Its IUPAC name is N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide.

Molecular Properties

• Compound Name: N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide
• PubChem CID: 54055972
• Molecular Formula: C47H93NO7
• Molecular Weight: 784.26 g/mol
• Exact Mass: 783.70
• IUPAC Name: N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCCC)CC(O)CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C47H93NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(51)48-40(35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-41(50)38-42-45(52)47(54)46(53)43(39-49)55-42/h40-43,45-47,49-50,52-54H,3-39H2,1-2H3,(H,48,51)/t40?,41?,42?,43-,45+,46-,47-/m1/s1
• InChIKey: LWGXRKYCCLYQFQ-GOYGVSQUSA-N
• XLogP: 10.76
• TPSA: 139.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.26
LogP ≤ 5	10.76
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-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide?

The IUPAC name of N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide (CID 54055972) is N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide.

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

The canonical SMILES for N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide is CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCCC)CC(O)CC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is LWGXRKYCCLYQFQ-GOYGVSQUSA-N. The full InChI is InChI=1S/C47H93NO7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-44(51)48-40(35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-41(50)38-42-45(52)47(54)46(53)43(39-49)55-42/h40-43,45-47,49-50,52-54H,3-39H2,1-2H3,(H,48,51)/t40?,41?,42?,43-,45+,46-,47-/m1/s1.

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

N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide has a molecular weight of 784.26 g/mol, XLogP of 10.76, 40 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-hydroxy-1-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]nonadecan-4-yl]docosanamide is sourced from PubChem (CID 54055972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).