[(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate

C34H65NO9 — CID 88540886

About [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate

[(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate (PubChem CID 88540886) has the molecular formula C34H65NO9 and a molecular weight of 631.89 g/mol. Its IUPAC name is [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate
• PubChem CID: 88540886
• Molecular Formula: C34H65NO9
• Molecular Weight: 631.89 g/mol
• Exact Mass: 631.47
• IUPAC Name: [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C34H65NO9/c1-3-5-7-9-11-13-14-16-18-20-22-24-30(38)42-27(23-21-19-17-15-12-10-8-6-4-2)25-29(37)35-44-33-32(40)31(39)28(26-36)43-34(33)41/h27-28,31-34,36,39-41H,3-26H2,1-2H3,(H,35,37)/t27-,28-,31-,32+,33-,34-/m1/s1
• InChIKey: WKNQXRXPGAUHFY-WAACYZFNSA-N
• XLogP: 5.76
• TPSA: 154.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.89
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate?

The IUPAC name of [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate (CID 88540886) is [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate.

What is the SMILES notation for [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate?

The canonical SMILES for [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate?

The InChIKey is WKNQXRXPGAUHFY-WAACYZFNSA-N. The full InChI is InChI=1S/C34H65NO9/c1-3-5-7-9-11-13-14-16-18-20-22-24-30(38)42-27(23-21-19-17-15-12-10-8-6-4-2)25-29(37)35-44-33-32(40)31(39)28(26-36)43-34(33)41/h27-28,31-34,36,39-41H,3-26H2,1-2H3,(H,35,37)/t27-,28-,31-,32+,33-,34-/m1/s1.

What are the key properties of [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate?

[(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate has a molecular weight of 631.89 g/mol, XLogP of 5.76, 28 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-oxo-1-[[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyamino]tetradecan-3-yl] tetradecanoate is sourced from PubChem (CID 88540886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).