[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate

C26H27N3O11 — CID 136746134

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate (PubChem CID 136746134) has the molecular formula C26H27N3O11 and a molecular weight of 557.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate
• PubChem CID: 136746134
• Molecular Formula: C26H27N3O11
• Molecular Weight: 557.51 g/mol
• Exact Mass: 557.16
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)c2cc(-c3cc4ccccc4[nH]3)no2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C26H27N3O11/c1-12(30)35-11-21-22(36-13(2)31)23(37-14(3)32)24(38-15(4)33)26(39-21)28-25(34)20-10-19(29-40-20)18-9-16-7-5-6-8-17(16)27-18/h5-10,21-24,26-27H,11H2,1-4H3,(H,28,34)/t21-,22-,23+,24-,26-/m1/s1
• InChIKey: URAFFRLWVACWLU-HROMDODWSA-N
• XLogP: 1.64
• TPSA: 185.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.51
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate (CID 136746134) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](NC(=O)c2cc(-c3cc4ccccc4[nH]3)no2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate?

The InChIKey is URAFFRLWVACWLU-HROMDODWSA-N. The full InChI is InChI=1S/C26H27N3O11/c1-12(30)35-11-21-22(36-13(2)31)23(37-14(3)32)24(38-15(4)33)26(39-21)28-25(34)20-10-19(29-40-20)18-9-16-7-5-6-8-17(16)27-18/h5-10,21-24,26-27H,11H2,1-4H3,(H,28,34)/t21-,22-,23+,24-,26-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate has a molecular weight of 557.51 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[3-(1H-indol-2-yl)-1,2-oxazole-5-carbonyl]amino]oxan-2-yl]methyl acetate is sourced from PubChem (CID 136746134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).