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

C39H78N2O6 — CID 67919390

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

octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate (PubChem CID 67919390) has the molecular formula C39H78N2O6 and a molecular weight of 671.06 g/mol. Its IUPAC name is octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate.

Molecular Properties

• Compound Name: octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate
• PubChem CID: 67919390
• Molecular Formula: C39H78N2O6
• Molecular Weight: 671.06 g/mol
• Exact Mass: 670.59
• IUPAC Name: octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate
• SMILES: CCCCCCCCCCCCCCCCCCOC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
• InChI: InChI=1S/C39H78N2O6/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-46-39(45)41(38-35(40)37(44)36(43)34(33-42)47-38)31-29-27-25-23-21-16-14-12-10-8-6-4-2/h34-38,42-44H,3-33,40H2,1-2H3/t34-,35-,36-,37-,38-/m1/s1
• InChIKey: DWTNJSODUDYSMU-OHTWKVNYSA-N
• XLogP: 9.15
• TPSA: 125.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.06
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate (CID 67919390) is octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate.

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

The canonical SMILES for octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate is CCCCCCCCCCCCCCCCCCOC(=O)N(CCCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.

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

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

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

octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate has a molecular weight of 671.06 g/mol, XLogP of 9.15, 32 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for octadecyl N-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-tetradecylcarbamate is sourced from PubChem (CID 67919390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).