N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide

C36H72N2O5 — CID 18633866

About N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide

N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide (PubChem CID 18633866) has the molecular formula C36H72N2O5 and a molecular weight of 612.98 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide
• PubChem CID: 18633866
• Molecular Formula: C36H72N2O5
• Molecular Weight: 612.98 g/mol
• Exact Mass: 612.54
• IUPAC Name: N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N
• InChI: InChI=1S/C36H72N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(40)38(29-27-25-23-21-14-12-10-8-6-4-2)36-33(37)35(42)34(41)31(30-39)43-36/h31,33-36,39,41-42H,3-30,37H2,1-2H3/t31-,33-,34+,35-,36-/m1/s1
• InChIKey: DUPGEKSUGQSRIB-HNVKGOKNSA-N
• XLogP: 7.76
• TPSA: 116.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 29
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.98
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide?

The IUPAC name of N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide (CID 18633866) is N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide.

What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide?

The canonical SMILES for N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide is CCCCCCCCCCCCCCCCCC(=O)N(CCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N.

What is the InChIKey of N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide?

The InChIKey is DUPGEKSUGQSRIB-HNVKGOKNSA-N. The full InChI is InChI=1S/C36H72N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-28-32(40)38(29-27-25-23-21-14-12-10-8-6-4-2)36-33(37)35(42)34(41)31(30-39)43-36/h31,33-36,39,41-42H,3-30,37H2,1-2H3/t31-,33-,34+,35-,36-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide?

N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide has a molecular weight of 612.98 g/mol, XLogP of 7.76, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5R,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-dodecyloctadecanamide is sourced from PubChem (CID 18633866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).