2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide

C24H42Cl3NO12 — CID 102163239

About 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide

2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide (PubChem CID 102163239) has the molecular formula C24H42Cl3NO12 and a molecular weight of 642.95 g/mol. Its IUPAC name is 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide.

Molecular Properties

• Compound Name: 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide
• PubChem CID: 102163239
• Molecular Formula: C24H42Cl3NO12
• Molecular Weight: 642.95 g/mol
• Exact Mass: 641.18
• IUPAC Name: 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide
• SMILES: CCCCCCN(CCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C24H42Cl3NO12/c1-2-3-4-5-8-28(23(36)24(25,26)27)9-6-7-10-37-21-19(35)17(33)20(14(12-30)39-21)40-22-18(34)16(32)15(31)13(11-29)38-22/h13-22,29-35H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-,19-,20-,21?,22+/m1/s1
• InChIKey: LFMDXUWGGZCSMA-XTFMILKKSA-N
• XLogP: -0.81
• TPSA: 198.84 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.95
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide?

The IUPAC name of 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide (CID 102163239) is 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide.

What is the SMILES notation for 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide?

The canonical SMILES for 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide is CCCCCCN(CCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)C(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide?

The InChIKey is LFMDXUWGGZCSMA-XTFMILKKSA-N. The full InChI is InChI=1S/C24H42Cl3NO12/c1-2-3-4-5-8-28(23(36)24(25,26)27)9-6-7-10-37-21-19(35)17(33)20(14(12-30)39-21)40-22-18(34)16(32)15(31)13(11-29)38-22/h13-22,29-35H,2-12H2,1H3/t13-,14-,15+,16+,17-,18-,19-,20-,21?,22+/m1/s1.

What are the key properties of 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide?

2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide has a molecular weight of 642.95 g/mol, XLogP of -0.81, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloro-N-[4-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]-N-hexylacetamide is sourced from PubChem (CID 102163239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).