methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate

C34H53N3O15SSi — CID 10724064

About methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate

methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate (PubChem CID 10724064) has the molecular formula C34H53N3O15SSi and a molecular weight of 803.96 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate
• PubChem CID: 10724064
• Molecular Formula: C34H53N3O15SSi
• Molecular Weight: 803.96 g/mol
• Exact Mass: 803.30
• IUPAC Name: methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)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]2CNC(=O)[C@@]3(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]3Sc3ccccc3)O2)O1
• InChI: InChI=1S/C34H53N3O15SSi/c1-17(39)36-23-20(41)14-33(32(47)48-3,49-12-13-54(4,5)6)51-28(23)26(44)22-15-35-31(46)34(50-22)30(53-19-10-8-7-9-11-19)27(45)24(37-18(2)40)29(52-34)25(43)21(42)16-38/h7-11,20-30,38,41-45H,12-16H2,1-6H3,(H,35,46)(H,36,39)(H,37,40)/t20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,33+,34+/m0/s1
• InChIKey: ACSDMWUJQWQAIY-KWVYNBFKSA-N
• XLogP: -2.42
• TPSA: 271.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.96
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate?

The IUPAC name of methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate (CID 10724064) is methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate?

The canonical SMILES for methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)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]2CNC(=O)[C@@]3(O[C@@H]([C@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@@H](O)[C@@H]3Sc3ccccc3)O2)O1.

What is the InChIKey of methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate?

The InChIKey is ACSDMWUJQWQAIY-KWVYNBFKSA-N. The full InChI is InChI=1S/C34H53N3O15SSi/c1-17(39)36-23-20(41)14-33(32(47)48-3,49-12-13-54(4,5)6)51-28(23)26(44)22-15-35-31(46)34(50-22)30(53-19-10-8-7-9-11-19)27(45)24(37-18(2)40)29(52-34)25(43)21(42)16-38/h7-11,20-30,38,41-45H,12-16H2,1-6H3,(H,35,46)(H,36,39)(H,37,40)/t20-,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,33+,34+/m0/s1.

What are the key properties of methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate?

methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate has a molecular weight of 803.96 g/mol, XLogP of -2.42, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S,5R,6R)-5-acetamido-6-[(R)-[(2R,6S,8R,9R,10R,11S)-9-acetamido-10-hydroxy-5-oxo-11-phenylsulfanyl-8-[(1R,2R)-1,2,3-trihydroxypropyl]-1,7-dioxa-4-azaspiro[5.5]undecan-2-yl]-hydroxymethyl]-4-hydroxy-2-(2-trimethylsilylethoxy)oxane-2-carboxylate is sourced from PubChem (CID 10724064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).