5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C24H40N2O14 — CID 20760753

About 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 20760753) has the molecular formula C24H40N2O14 and a molecular weight of 580.58 g/mol. Its IUPAC name is 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 20760753
• Molecular Formula: C24H40N2O14
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.25
• IUPAC Name: 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCOCCC1OC(COC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(=O)C1NC(C)=O
• InChI: InChI=1S/C24H40N2O14/c1-4-6-37-7-5-15-18(26-12(3)29)21(34)20(33)16(39-15)10-38-24(23(35)36)8-13(30)17(25-11(2)28)22(40-24)19(32)14(31)9-27/h13-20,22,27,30-33H,4-10H2,1-3H3,(H,25,28)(H,26,29)(H,35,36)
• InChIKey: GTQBQBLDLONRRC-UHFFFAOYSA-N
• XLogP: -3.83
• TPSA: 250.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 20760753) is 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCOCCC1OC(COC2(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O2)C(O)C(=O)C1NC(C)=O.

What is the InChIKey of 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is GTQBQBLDLONRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O14/c1-4-6-37-7-5-15-18(26-12(3)29)21(34)20(33)16(39-15)10-38-24(23(35)36)8-13(30)17(25-11(2)28)22(40-24)19(32)14(31)9-27/h13-20,22,27,30-33H,4-10H2,1-3H3,(H,25,28)(H,26,29)(H,35,36).

What are the key properties of 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 580.58 g/mol, XLogP of -3.83, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[[5-acetamido-3-hydroxy-4-oxo-6-(2-propoxyethyl)oxan-2-yl]methoxy]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 20760753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).