5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid

C24H30F3N3O13 — CID 78171759

About 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid

5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid (PubChem CID 78171759) has the molecular formula C24H30F3N3O13 and a molecular weight of 625.51 g/mol. Its IUPAC name is 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid
• PubChem CID: 78171759
• Molecular Formula: C24H30F3N3O13
• Molecular Weight: 625.51 g/mol
• Exact Mass: 625.17
• IUPAC Name: 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(OC2C(C(=O)O)OC(Oc3ccc(NC(=O)C(F)(F)F)cc3)C(NC(C)=O)C2O)OC(CO)C(O)C1O
• InChI: InChI=1S/C24H30F3N3O13/c1-8(32)28-13-16(35)15(34)12(7-31)41-22(13)42-18-17(36)14(29-9(2)33)21(43-19(18)20(37)38)40-11-5-3-10(4-6-11)30-23(39)24(25,26)27/h3-6,12-19,21-22,31,34-36H,7H2,1-2H3,(H,28,32)(H,29,33)(H,30,39)(H,37,38)
• InChIKey: TVBAJMBZMHWBCP-UHFFFAOYSA-N
• XLogP: -2.43
• TPSA: 242.44 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.51
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid (CID 78171759) is 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid is CC(=O)NC1C(OC2C(C(=O)O)OC(Oc3ccc(NC(=O)C(F)(F)F)cc3)C(NC(C)=O)C2O)OC(CO)C(O)C1O.

What is the InChIKey of 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid?

The InChIKey is TVBAJMBZMHWBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O13/c1-8(32)28-13-16(35)15(34)12(7-31)41-22(13)42-18-17(36)14(29-9(2)33)21(43-19(18)20(37)38)40-11-5-3-10(4-6-11)30-23(39)24(25,26)27/h3-6,12-19,21-22,31,34-36H,7H2,1-2H3,(H,28,32)(H,29,33)(H,30,39)(H,37,38).

What are the key properties of 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid?

5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid has a molecular weight of 625.51 g/mol, XLogP of -2.43, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-3-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-[4-[(2,2,2-trifluoroacetyl)amino]phenoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 78171759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).