methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate

C43H63N3O18SSi2 — CID 101373089

About methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate (PubChem CID 101373089) has the molecular formula C43H63N3O18SSi2 and a molecular weight of 998.22 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate
• PubChem CID: 101373089
• Molecular Formula: C43H63N3O18SSi2
• Molecular Weight: 998.22 g/mol
• Exact Mass: 997.34
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1O[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCC(C)=O)[C@H]1N=[N+]=[N-]
• InChI: InChI=1S/C43H63N3O18SSi2/c1-27(47)21-22-32(49)61-35-33(45-46-44)41(62-37-36(57-26-56-23-24-66(8,9)10)39(59-28(2)48)42(55-7)63-38(37)40(50)54-6)60-31(34(35)64-65(51,52)53)25-58-67(43(3,4)5,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,31,33-39,41-42H,21-26H2,1-10H3,(H,51,52,53)/t31-,33-,34-,35-,36+,37+,38+,39-,41-,42+/m1/s1
• InChIKey: ARIZVJQICNIIQJ-MSIUAODOSA-N
• XLogP: 3.99
• TPSA: 272.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	998.22
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate (CID 101373089) is methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate is COC(=O)[C@H]1O[C@H](OC)[C@H](OC(C)=O)[C@@H](OCOCC[Si](C)(C)C)[C@@H]1O[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OS(=O)(=O)O)[C@H](OC(=O)CCC(C)=O)[C@H]1N=[N+]=[N-].

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate?

The InChIKey is ARIZVJQICNIIQJ-MSIUAODOSA-N. The full InChI is InChI=1S/C43H63N3O18SSi2/c1-27(47)21-22-32(49)61-35-33(45-46-44)41(62-37-36(57-26-56-23-24-66(8,9)10)39(59-28(2)48)42(55-7)63-38(37)40(50)54-6)60-31(34(35)64-65(51,52)53)25-58-67(43(3,4)5,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,31,33-39,41-42H,21-26H2,1-10H3,(H,51,52,53)/t31-,33-,34-,35-,36+,37+,38+,39-,41-,42+/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate has a molecular weight of 998.22 g/mol, XLogP of 3.99, 23 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-5-acetyloxy-3-[(2R,3R,4R,5S,6R)-3-azido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-oxopentanoyloxy)-5-sulfooxyoxan-2-yl]oxy-6-methoxy-4-(2-trimethylsilylethoxymethoxy)oxane-2-carboxylate is sourced from PubChem (CID 101373089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).