N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide

C29H49NO6 — CID 70480518

About N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide (PubChem CID 70480518) has the molecular formula C29H49NO6 and a molecular weight of 507.71 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide.

Molecular Properties

• Compound Name: N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
• PubChem CID: 70480518
• Molecular Formula: C29H49NO6
• Molecular Weight: 507.71 g/mol
• Exact Mass: 507.36
• IUPAC Name: N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C29H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(32)30-26-28(34)27(33)24(21-31)36-29(26)35-22-23-18-15-14-16-19-23/h14-16,18-19,24,26-29,31,33-34H,2-13,17,20-22H2,1H3,(H,30,32)/t24-,26+,27-,28-,29+/m1/s1
• InChIKey: JPQOUBADSQYZAO-AHHSGJDGSA-N
• XLogP: 4.61
• TPSA: 108.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.71
LogP ≤ 5	4.61
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-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide?

The IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide (CID 70480518) is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide.

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

The canonical SMILES for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide?

The InChIKey is JPQOUBADSQYZAO-AHHSGJDGSA-N. The full InChI is InChI=1S/C29H49NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25(32)30-26-28(34)27(33)24(21-31)36-29(26)35-22-23-18-15-14-16-19-23/h14-16,18-19,24,26-29,31,33-34H,2-13,17,20-22H2,1H3,(H,30,32)/t24-,26+,27-,28-,29+/m1/s1.

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

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide has a molecular weight of 507.71 g/mol, XLogP of 4.61, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]hexadecanamide is sourced from PubChem (CID 70480518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).