N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide

C40H70N2O9 — CID 53349897

About N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide

N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide (PubChem CID 53349897) has the molecular formula C40H70N2O9 and a molecular weight of 723.01 g/mol. Its IUPAC name is N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide.

Molecular Properties

• Compound Name: N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide
• PubChem CID: 53349897
• Molecular Formula: C40H70N2O9
• Molecular Weight: 723.01 g/mol
• Exact Mass: 722.51
• IUPAC Name: N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide
• SMILES: CCCCCCCCCCCCCCNC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCOc1ccccc1
• InChI: InChI=1S/C40H70N2O9/c1-2-3-4-5-6-7-8-9-11-14-17-23-28-41-39(48)33(31-50-40-38(47)37(46)36(45)34(30-43)51-40)42-35(44)27-22-16-13-10-12-15-18-24-29-49-32-25-20-19-21-26-32/h19-21,25-26,33-34,36-38,40,43,45-47H,2-18,22-24,27-31H2,1H3,(H,41,48)(H,42,44)/t33-,34+,36-,37-,38+,40-/m0/s1
• InChIKey: IQVCCGGWEMKYFA-MFGARISFSA-N
• XLogP: 5.69
• TPSA: 166.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.01
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	6
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)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide?

The IUPAC name of N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide (CID 53349897) is N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide.

What is the SMILES notation for N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide?

The canonical SMILES for N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide is CCCCCCCCCCCCCCNC(=O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCOc1ccccc1.

What is the InChIKey of N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide?

The InChIKey is IQVCCGGWEMKYFA-MFGARISFSA-N. The full InChI is InChI=1S/C40H70N2O9/c1-2-3-4-5-6-7-8-9-11-14-17-23-28-41-39(48)33(31-50-40-38(47)37(46)36(45)34(30-43)51-40)42-35(44)27-22-16-13-10-12-15-18-24-29-49-32-25-20-19-21-26-32/h19-21,25-26,33-34,36-38,40,43,45-47H,2-18,22-24,27-31H2,1H3,(H,41,48)(H,42,44)/t33-,34+,36-,37-,38+,40-/m0/s1.

What are the key properties of N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide?

N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide has a molecular weight of 723.01 g/mol, XLogP of 5.69, 31 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-oxo-1-(tetradecylamino)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]-11-phenoxyundecanamide is sourced from PubChem (CID 53349897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).