3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide

C51H93NO10 — CID 101153186

About 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide

3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide (PubChem CID 101153186) has the molecular formula C51H93NO10 and a molecular weight of 880.30 g/mol. Its IUPAC name is 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide
• PubChem CID: 101153186
• Molecular Formula: C51H93NO10
• Molecular Weight: 880.30 g/mol
• Exact Mass: 879.68
• IUPAC Name: 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide
• SMILES: CCCCCCCCCCCCOc1cc(C(=O)NCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
• InChI: InChI=1S/C51H93NO10/c1-4-7-10-13-16-19-22-25-28-31-35-58-43-39-42(50(57)52-34-38-61-51-48(56)47(55)46(54)45(41-53)62-51)40-44(59-36-32-29-26-23-20-17-14-11-8-5-2)49(43)60-37-33-30-27-24-21-18-15-12-9-6-3/h39-40,45-48,51,53-56H,4-38,41H2,1-3H3,(H,52,57)/t45-,46+,47+,48-,51-/m1/s1
• InChIKey: WJQKTELXQOGBDH-VOESKMIXSA-N
• XLogP: 11.13
• TPSA: 156.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	880.30
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide?

The IUPAC name of 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide (CID 101153186) is 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide.

What is the SMILES notation for 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide?

The canonical SMILES for 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide is CCCCCCCCCCCCOc1cc(C(=O)NCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.

What is the InChIKey of 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide?

The InChIKey is WJQKTELXQOGBDH-VOESKMIXSA-N. The full InChI is InChI=1S/C51H93NO10/c1-4-7-10-13-16-19-22-25-28-31-35-58-43-39-42(50(57)52-34-38-61-51-48(56)47(55)46(54)45(41-53)62-51)40-44(59-36-32-29-26-23-20-17-14-11-8-5-2)49(43)60-37-33-30-27-24-21-18-15-12-9-6-3/h39-40,45-48,51,53-56H,4-38,41H2,1-3H3,(H,52,57)/t45-,46+,47+,48-,51-/m1/s1.

What are the key properties of 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide?

3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide has a molecular weight of 880.30 g/mol, XLogP of 11.13, 42 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-tridodecoxy-N-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]benzamide is sourced from PubChem (CID 101153186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).