methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate

C29H52N2O17Si — CID 10842622

About methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate (PubChem CID 10842622) has the molecular formula C29H52N2O17Si and a molecular weight of 728.82 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate
• PubChem CID: 10842622
• Molecular Formula: C29H52N2O17Si
• Molecular Weight: 728.82 g/mol
• Exact Mass: 728.30
• IUPAC Name: methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](OCC[Si](C)(C)C)(C(=O)OC)C[C@H](O)[C@H]2NC(C)=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1
• InChI: InChI=1S/C29H52N2O17Si/c1-14(34)30-20-17(37)11-29(27(42)44-4,48-24(20)22(39)18(38)12-32)46-19(13-33)23(40)25-21(31-15(2)35)16(36)10-28(47-25,26(41)43-3)45-8-9-49(5,6)7/h16-25,32-33,36-40H,8-13H2,1-7H3,(H,30,34)(H,31,35)/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,28+,29+/m0/s1
• InChIKey: YBJJMHDQYKFNQG-HJDOIOOPSA-N
• XLogP: -4.16
• TPSA: 289.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.82
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate (CID 10842622) is methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H](CO)[C@@H](O)[C@@H]2O[C@@](OCC[Si](C)(C)C)(C(=O)OC)C[C@H](O)[C@H]2NC(C)=O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1.

What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate?

The InChIKey is YBJJMHDQYKFNQG-HJDOIOOPSA-N. The full InChI is InChI=1S/C29H52N2O17Si/c1-14(34)30-20-17(37)11-29(27(42)44-4,48-24(20)22(39)18(38)12-32)46-19(13-33)23(40)25-21(31-15(2)35)16(36)10-28(47-25,26(41)43-3)45-8-9-49(5,6)7/h16-25,32-33,36-40H,8-13H2,1-7H3,(H,30,34)(H,31,35)/t16-,17-,18+,19+,20+,21+,22+,23+,24+,25+,28+,29+/m0/s1.

What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate?

methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate has a molecular weight of 728.82 g/mol, XLogP of -4.16, 16 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-2-[(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-methoxycarbonyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-1,3-dihydroxypropyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate is sourced from PubChem (CID 10842622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).