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

C43H85NO8 — CID 134751778

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

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide (PubChem CID 134751778) has the molecular formula C43H85NO8 and a molecular weight of 744.15 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide
• PubChem CID: 134751778
• Molecular Formula: C43H85NO8
• Molecular Weight: 744.15 g/mol
• Exact Mass: 743.63
• IUPAC Name: N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(46)36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)44-39(47)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37+,38+,40+,41?,42?,43+/m0/s1
• InChIKey: NCNWTSXFQGGQAB-RUBPHINESA-N
• XLogP: 8.78
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.15
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	6
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-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide?

The IUPAC name of N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide (CID 134751778) is N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide.

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

The canonical SMILES for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide is CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)C(O)C1O)NC(=O)CCCCCCCCCCCCCC.

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

The InChIKey is NCNWTSXFQGGQAB-RUBPHINESA-N. The full InChI is InChI=1S/C43H85NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-37(46)36(35-51-43-42(50)41(49)40(48)38(34-45)52-43)44-39(47)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h36-38,40-43,45-46,48-50H,3-35H2,1-2H3,(H,44,47)/t36-,37+,38+,40+,41?,42?,43+/m0/s1.

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

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide has a molecular weight of 744.15 g/mol, XLogP of 8.78, 37 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]pentadecanamide is sourced from PubChem (CID 134751778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).