(3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide

C29H49NO8 — CID 67867655

About (3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide

(3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide (PubChem CID 67867655) has the molecular formula C29H49NO8 and a molecular weight of 539.71 g/mol. Its IUPAC name is (3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide.

Molecular Properties

• Compound Name: (3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide
• PubChem CID: 67867655
• Molecular Formula: C29H49NO8
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.35
• IUPAC Name: (3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide
• SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H](OCCO)O[C@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1
• InChI: InChI=1S/C29H49NO8/c1-2-3-4-5-6-7-8-9-13-16-23(37-21-22-14-11-10-12-15-22)19-25(33)30-26-28(35)27(34)24(20-32)38-29(26)36-18-17-31/h10-12,14-15,23-24,26-29,31-32,34-35H,2-9,13,16-21H2,1H3,(H,30,33)/t23-,24-,26+,27-,28-,29+/m1/s1
• InChIKey: OWVPDIOCMUWNKO-XLBXRHQESA-N
• XLogP: 2.82
• TPSA: 137.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide (CID 67867655) is (3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide.

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

The canonical SMILES for (3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide is CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@@H](OCCO)O[C@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1.

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

The InChIKey is OWVPDIOCMUWNKO-XLBXRHQESA-N. The full InChI is InChI=1S/C29H49NO8/c1-2-3-4-5-6-7-8-9-13-16-23(37-21-22-14-11-10-12-15-22)19-25(33)30-26-28(35)27(34)24(20-32)38-29(26)36-18-17-31/h10-12,14-15,23-24,26-29,31-32,34-35H,2-9,13,16-21H2,1H3,(H,30,33)/t23-,24-,26+,27-,28-,29+/m1/s1.

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

(3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide has a molecular weight of 539.71 g/mol, XLogP of 2.82, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxan-3-yl]-3-phenylmethoxytetradecanamide is sourced from PubChem (CID 67867655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).