(2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid

C26H48N2O8 — CID 10885779

About (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 10885779) has the molecular formula C26H48N2O8 and a molecular weight of 516.68 g/mol. Its IUPAC name is (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 10885779
• Molecular Formula: C26H48N2O8
• Molecular Weight: 516.68 g/mol
• Exact Mass: 516.34
• IUPAC Name: (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O
• InChI: InChI=1S/C26H48N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(30)27-17-18-35-26-21(28-19(2)29)22(31)23(32)24(36-26)25(33)34/h21-24,26,31-32H,3-18H2,1-2H3,(H,27,30)(H,28,29)(H,33,34)/t21-,22+,23-,24-,26+/m0/s1
• InChIKey: NCJDTHUMYVTDHO-AOYLRGCGSA-N
• XLogP: 2.64
• TPSA: 154.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.68
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	5
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 (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 10885779) is (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCCCC(=O)NCCO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O.

What is the InChIKey of (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is NCJDTHUMYVTDHO-AOYLRGCGSA-N. The full InChI is InChI=1S/C26H48N2O8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(30)27-17-18-35-26-21(28-19(2)29)22(31)23(32)24(36-26)25(33)34/h21-24,26,31-32H,3-18H2,1-2H3,(H,27,30)(H,28,29)(H,33,34)/t21-,22+,23-,24-,26+/m0/s1.

What are the key properties of (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 516.68 g/mol, XLogP of 2.64, 20 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5S,6R)-5-acetamido-6-[2-(hexadecanoylamino)ethoxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10885779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).