(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C32H52N2O16Si — CID 11051050

About (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 11051050) has the molecular formula C32H52N2O16Si and a molecular weight of 748.85 g/mol. Its IUPAC name is (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 11051050
• Molecular Formula: C32H52N2O16Si
• Molecular Weight: 748.85 g/mol
• Exact Mass: 748.31
• IUPAC Name: (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](COCc2ccccc2)O[C@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@](OCC[Si](C)(C)C)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C32H52N2O16Si/c1-17(36)34-24-20(38)13-31(29(42)43,47-10-11-51(2,3)4)50-28(24)26(41)22(16-46-15-18-8-6-5-7-9-18)48-32(30(44)45)12-19(37)23(33)27(49-32)25(40)21(39)14-35/h5-9,19-28,35,37-41H,10-16,33H2,1-4H3,(H,34,36)(H,42,43)(H,44,45)/t19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,31+,32+/m0/s1
• InChIKey: QLKBMYSLFUEDIE-UDQIPMLZSA-N
• XLogP: -2.29
• TPSA: 297.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	748.85
LogP ≤ 5	-2.29
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 11051050) is (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@@H](COCc2ccccc2)O[C@]2(C(=O)O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O2)O[C@@](OCC[Si](C)(C)C)(C(=O)O)C[C@@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is QLKBMYSLFUEDIE-UDQIPMLZSA-N. The full InChI is InChI=1S/C32H52N2O16Si/c1-17(36)34-24-20(38)13-31(29(42)43,47-10-11-51(2,3)4)50-28(24)26(41)22(16-46-15-18-8-6-5-7-9-18)48-32(30(44)45)12-19(37)23(33)27(49-32)25(40)21(39)14-35/h5-9,19-28,35,37-41H,10-16,33H2,1-4H3,(H,34,36)(H,42,43)(H,44,45)/t19-,20-,21+,22+,23+,24+,25+,26+,27+,28+,31+,32+/m0/s1.

What are the key properties of (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 748.85 g/mol, XLogP of -2.29, 18 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 11051050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).