N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide

C48H95NO7 — CID 126724981

About N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide

N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide (PubChem CID 126724981) has the molecular formula C48H95NO7 and a molecular weight of 798.29 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
• PubChem CID: 126724981
• Molecular Formula: C48H95NO7
• Molecular Weight: 798.29 g/mol
• Exact Mass: 797.71
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(C)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C48H95NO7/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(51)49-42(40-55-48-47(54)46(53)45(52)41(3)56-48)43(50)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h41-43,45-48,50,52-54H,4-40H2,1-3H3,(H,49,51)/t41?,42-,43+,45+,46?,47?,48?/m0/s1
• InChIKey: OIIPXIQMJIYWMN-AIOHBEJLSA-N
• XLogP: 11.76
• TPSA: 128.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.29
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	5
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,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide (CID 126724981) is N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide.

What is the SMILES notation for N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide?

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide is CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(C)[C@@H](O)C(O)C1O)[C@H](O)CCCCCCCCCCCCCCC.

What is the InChIKey of N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide?

The InChIKey is OIIPXIQMJIYWMN-AIOHBEJLSA-N. The full InChI is InChI=1S/C48H95NO7/c1-4-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(51)49-42(40-55-48-47(54)46(53)45(52)41(3)56-48)43(50)38-36-34-32-30-28-26-17-15-13-11-9-7-5-2/h41-43,45-48,50,52-54H,4-40H2,1-3H3,(H,49,51)/t41?,42-,43+,45+,46?,47?,48?/m0/s1.

What are the key properties of N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide?

N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide has a molecular weight of 798.29 g/mol, XLogP of 11.76, 41 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctadecan-2-yl]tetracosanamide is sourced from PubChem (CID 126724981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).