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

C35H57N3O16SSi — CID 10700693

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

methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 10700693) has the molecular formula C35H57N3O16SSi and a molecular weight of 836.00 g/mol. Its IUPAC name is methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• PubChem CID: 10700693
• Molecular Formula: C35H57N3O16SSi
• Molecular Weight: 836.00 g/mol
• Exact Mass: 835.32
• IUPAC Name: methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OCC[Si](C)(C)C)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CN)O[C@@]2(C(=O)OC)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]2Sc2ccccc2)O1
• InChI: InChI=1S/C35H57N3O16SSi/c1-18(40)37-24-21(42)15-34(32(47)49-3,51-13-14-56(5,6)7)53-29(24)27(45)23(16-36)52-35(33(48)50-4)31(55-20-11-9-8-10-12-20)28(46)25(38-19(2)41)30(54-35)26(44)22(43)17-39/h8-12,21-31,39,42-46H,13-17,36H2,1-7H3,(H,37,40)(H,38,41)/t21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,34+,35+/m0/s1
• InChIKey: SBQFCEWYLPWPCE-UEVZWDPXSA-N
• XLogP: -2.42
• TPSA: 295.12 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.00
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 10700693) is methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

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

The canonical SMILES for methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OCC[Si](C)(C)C)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CN)O[C@@]2(C(=O)OC)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]2Sc2ccccc2)O1.

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

The InChIKey is SBQFCEWYLPWPCE-UEVZWDPXSA-N. The full InChI is InChI=1S/C35H57N3O16SSi/c1-18(40)37-24-21(42)15-34(32(47)49-3,51-13-14-56(5,6)7)53-29(24)27(45)23(16-36)52-35(33(48)50-4)31(55-20-11-9-8-10-12-20)28(46)25(38-19(2)41)30(54-35)26(44)22(43)17-39/h8-12,21-31,39,42-46H,13-17,36H2,1-7H3,(H,37,40)(H,38,41)/t21-,22+,23+,24+,25+,26+,27+,28+,29+,30+,31-,34+,35+/m0/s1.

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

methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 836.00 g/mol, XLogP of -2.42, 18 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4R,5R,6R)-5-acetamido-2-[(1R,2R)-1-[(2R,3R,4S,6R)-3-acetamido-4-hydroxy-6-methoxycarbonyl-6-(2-trimethylsilylethoxy)oxan-2-yl]-3-amino-1-hydroxypropan-2-yl]oxy-4-hydroxy-3-phenylsulfanyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 10700693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).