5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid

C22H33NO9 — CID 139317105

About 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid

5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid (PubChem CID 139317105) has the molecular formula C22H33NO9 and a molecular weight of 455.50 g/mol. Its IUPAC name is 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 139317105
• Molecular Formula: C22H33NO9
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.22
• IUPAC Name: 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid
• SMILES: C#C/C(C)=C(\C=C(/C)C(C)C)OC1(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1
• InChI: InChI=1S/C22H33NO9/c1-7-12(4)17(8-13(5)11(2)3)31-22(21(29)30)9-15(26)18(23-14(6)25)20(32-22)19(28)16(27)10-24/h1,8,11,15-16,18-20,24,26-28H,9-10H2,2-6H3,(H,23,25)(H,29,30)/b13-8+,17-12+
• InChIKey: GUNUZOPPJJTIAI-KYNROGAISA-N
• XLogP: -0.34
• TPSA: 165.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid (CID 139317105) is 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid is C#C/C(C)=C(\C=C(/C)C(C)C)OC1(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O1.

What is the InChIKey of 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid?

The InChIKey is GUNUZOPPJJTIAI-KYNROGAISA-N. The full InChI is InChI=1S/C22H33NO9/c1-7-12(4)17(8-13(5)11(2)3)31-22(21(29)30)9-15(26)18(23-14(6)25)20(32-22)19(28)16(27)10-24/h1,8,11,15-16,18-20,24,26-28H,9-10H2,2-6H3,(H,23,25)(H,29,30)/b13-8+,17-12+.

What are the key properties of 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid?

5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid has a molecular weight of 455.50 g/mol, XLogP of -0.34, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-4-hydroxy-6-(1,2,3-trihydroxypropyl)-2-[(3E,5E)-3,6,7-trimethylocta-3,5-dien-1-yn-4-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 139317105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).