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

C38H75N3O10 — CID 154586617

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide (PubChem CID 154586617) has the molecular formula C38H75N3O10 and a molecular weight of 734.03 g/mol. Its IUPAC name is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide
• PubChem CID: 154586617
• Molecular Formula: C38H75N3O10
• Molecular Weight: 734.03 g/mol
• Exact Mass: 733.55
• IUPAC Name: N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide
• SMILES: CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1OC(CO)[C@H](O)[C@H](O)C1O)NC(=O)CNC(=O)NCCCCCCCCCCC
• InChI: InChI=1S/C38H75N3O10/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-30(43)33(45)29(28-50-37-36(48)35(47)34(46)31(27-42)51-37)41-32(44)26-40-38(49)39-25-23-21-19-17-12-10-8-6-4-2/h29-31,33-37,42-43,45-48H,3-28H2,1-2H3,(H,41,44)(H2,39,40,49)/t29-,30+,31?,33-,34-,35-,36?,37-/m0/s1
• InChIKey: XUBYMYWSGFXUNM-PNEHOHNYSA-N
• XLogP: 3.93
• TPSA: 210.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 32
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.03
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	9
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 N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide?

The IUPAC name of N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide (CID 154586617) is N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide.

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

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

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

The InChIKey is XUBYMYWSGFXUNM-PNEHOHNYSA-N. The full InChI is InChI=1S/C38H75N3O10/c1-3-5-7-9-11-13-14-15-16-18-20-22-24-30(43)33(45)29(28-50-37-36(48)35(47)34(46)31(27-42)51-37)41-32(44)26-40-38(49)39-25-23-21-19-17-12-10-8-6-4-2/h29-31,33-37,42-43,45-48H,3-28H2,1-2H3,(H,41,44)(H2,39,40,49)/t29-,30+,31?,33-,34-,35-,36?,37-/m0/s1.

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

N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide has a molecular weight of 734.03 g/mol, XLogP of 3.93, 32 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]-2-(undecylcarbamoylamino)acetamide is sourced from PubChem (CID 154586617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).