N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide

C44H87NO10 — CID 57004280

About N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide

N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide (PubChem CID 57004280) has the molecular formula C44H87NO10 and a molecular weight of 790.18 g/mol. Its IUPAC name is N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide.

Molecular Properties

• Compound Name: N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide
• PubChem CID: 57004280
• Molecular Formula: C44H87NO10
• Molecular Weight: 790.18 g/mol
• Exact Mass: 789.63
• IUPAC Name: N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCCOCC(O)CN(CC(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C44H87NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-53-35-37(47)32-45(33-38(48)36-54-44-43(52)42(51)41(50)39(34-46)55-44)40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,41-44,46-48,50-52H,3-36H2,1-2H3/t37?,38?,39-,41-,42+,43-,44-/m1/s1
• InChIKey: ZPWARSYRORQLSC-IYHDDKQCSA-N
• XLogP: 7.33
• TPSA: 169.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.18
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide?

The IUPAC name of N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide (CID 57004280) is N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide.

What is the SMILES notation for N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide?

The canonical SMILES for N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide is CCCCCCCCCCCCCCCCOCC(O)CN(CC(O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide?

The InChIKey is ZPWARSYRORQLSC-IYHDDKQCSA-N. The full InChI is InChI=1S/C44H87NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-53-35-37(47)32-45(33-38(48)36-54-44-43(52)42(51)41(50)39(34-46)55-44)40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-39,41-44,46-48,50-52H,3-36H2,1-2H3/t37?,38?,39-,41-,42+,43-,44-/m1/s1.

What are the key properties of N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide?

N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide has a molecular weight of 790.18 g/mol, XLogP of 7.33, 39 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-hexadecoxy-2-hydroxypropyl)-N-[2-hydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]hexadecanamide is sourced from PubChem (CID 57004280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).