1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

C39H78N2O6 — CID 54458380

About 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea

1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (PubChem CID 54458380) has the molecular formula C39H78N2O6 and a molecular weight of 671.06 g/mol. Its IUPAC name is 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

Molecular Properties

• Compound Name: 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• PubChem CID: 54458380
• Molecular Formula: C39H78N2O6
• Molecular Weight: 671.06 g/mol
• Exact Mass: 670.59
• IUPAC Name: 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
• SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)NCCCCCCCCCCCCCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C39H78N2O6/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-41(38-37(45)36(44)35(43)34(33-42)47-38)39(46)40-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-38,42-45H,3-33H2,1-2H3,(H,40,46)/t34-,35-,36+,37-,38?/m1/s1
• InChIKey: WZVHHYVQQZPUQR-OXODQGHPSA-N
• XLogP: 8.76
• TPSA: 122.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.06
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	5
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 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?

The IUPAC name of 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea (CID 54458380) is 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea.

What is the SMILES notation for 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?

The canonical SMILES for 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is CCCCCCCCCCCCCCCCCCN(C(=O)NCCCCCCCCCCCCCC)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?

The InChIKey is WZVHHYVQQZPUQR-OXODQGHPSA-N. The full InChI is InChI=1S/C39H78N2O6/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-41(38-37(45)36(44)35(43)34(33-42)47-38)39(46)40-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-38,42-45H,3-33H2,1-2H3,(H,40,46)/t34-,35-,36+,37-,38?/m1/s1.

What are the key properties of 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea?

1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea has a molecular weight of 671.06 g/mol, XLogP of 8.76, 32 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-octadecyl-3-tetradecyl-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea is sourced from PubChem (CID 54458380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).