[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C26H36N4O14 — CID 155573493

About [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 155573493) has the molecular formula C26H36N4O14 and a molecular weight of 628.59 g/mol. Its IUPAC name is [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 155573493
• Molecular Formula: C26H36N4O14
• Molecular Weight: 628.59 g/mol
• Exact Mass: 628.22
• IUPAC Name: [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCOCCOCCNC(=O)c1ccc([N+](=O)[O-])nc1
• InChI: InChI=1S/C26H36N4O14/c1-15(31)29-22-24(43-18(4)34)23(42-17(3)33)20(14-41-16(2)32)44-26(22)40-12-11-39-10-9-38-8-7-27-25(35)19-5-6-21(28-13-19)30(36)37/h5-6,13,20,22-24,26H,7-12,14H2,1-4H3,(H,27,35)(H,29,31)/t20?,22?,23-,24?,26+/m0/s1
• InChIKey: UNPTZKYFALKOPG-AMZQVRQJSA-N
• XLogP: -0.57
• TPSA: 230.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 155573493) is [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OC(C)=O)[C@@H](OC(C)=O)C(COC(C)=O)O[C@H]1OCCOCCOCCNC(=O)c1ccc([N+](=O)[O-])nc1.

What is the InChIKey of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is UNPTZKYFALKOPG-AMZQVRQJSA-N. The full InChI is InChI=1S/C26H36N4O14/c1-15(31)29-22-24(43-18(4)34)23(42-17(3)33)20(14-41-16(2)32)44-26(22)40-12-11-39-10-9-38-8-7-27-25(35)19-5-6-21(28-13-19)30(36)37/h5-6,13,20,22-24,26H,7-12,14H2,1-4H3,(H,27,35)(H,29,31)/t20?,22?,23-,24?,26+/m0/s1.

What are the key properties of [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

[(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 628.59 g/mol, XLogP of -0.57, 17 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-5-acetamido-3,4-diacetyloxy-6-[2-[2-[2-[(6-nitropyridine-3-carbonyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 155573493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).