N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide

C51H93NO9 — CID 25134762

About N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide (PubChem CID 25134762) has the molecular formula C51H93NO9 and a molecular weight of 864.30 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide
• PubChem CID: 25134762
• Molecular Formula: C51H93NO9
• Molecular Weight: 864.30 g/mol
• Exact Mass: 863.69
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCc1ccccc1
• InChI: InChI=1S/C51H93NO9/c1-2-3-4-5-6-7-8-18-21-24-27-33-38-44(54)47(56)43(41-60-51-50(59)49(58)48(57)45(40-53)61-51)52-46(55)39-34-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-35-42-36-31-29-32-37-42/h29,31-32,36-37,43-45,47-51,53-54,56-59H,2-28,30,33-35,38-41H2,1H3,(H,52,55)/t43-,44+,45?,47-,48?,49?,50?,51?/m0/s1
• InChIKey: MYHHYQCEXAXOLR-MJQZVUCXSA-N
• XLogP: 9.76
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.30
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide (CID 25134762) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide.

What is the SMILES notation for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide?

The canonical SMILES for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide is CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCc1ccccc1.

What is the InChIKey of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide?

The InChIKey is MYHHYQCEXAXOLR-MJQZVUCXSA-N. The full InChI is InChI=1S/C51H93NO9/c1-2-3-4-5-6-7-8-18-21-24-27-33-38-44(54)47(56)43(41-60-51-50(59)49(58)48(57)45(40-53)61-51)52-46(55)39-34-28-25-22-19-16-14-12-10-9-11-13-15-17-20-23-26-30-35-42-36-31-29-32-37-42/h29,31-32,36-37,43-45,47-51,53-54,56-59H,2-28,30,33-35,38-41H2,1H3,(H,52,55)/t43-,44+,45?,47-,48?,49?,50?,51?/m0/s1.

What are the key properties of N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide?

N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide has a molecular weight of 864.30 g/mol, XLogP of 9.76, 41 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-21-phenylhenicosanamide is sourced from PubChem (CID 25134762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).