(5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

C61H114O7SSi3 — CID 11105136

About (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one

(5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (PubChem CID 11105136) has the molecular formula C61H114O7SSi3 and a molecular weight of 1075.90 g/mol. Its IUPAC name is (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

Molecular Properties

• Compound Name: (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• PubChem CID: 11105136
• Molecular Formula: C61H114O7SSi3
• Molecular Weight: 1075.90 g/mol
• Exact Mass: 1074.76
• IUPAC Name: (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one
• SMILES: CCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3(Sc4ccccc4)C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1
• InChI: InChI=1S/C61H114O7SSi3/c1-18-19-20-21-22-26-29-35-40-55(67-71(14,15)59(6,7)8)53-44-42-51(64-53)52-43-45-54(65-52)56(68-72(16,17)60(9,10)11)41-36-30-27-24-23-25-28-32-37-49(66-70(12,13)58(3,4)5)47-61(46-48(2)63-57(61)62)69-50-38-33-31-34-39-50/h31,33-34,38-39,48-49,51-56H,18-30,32,35-37,40-47H2,1-17H3/t48-,49+,51-,52-,53+,54+,55-,56+,61?/m0/s1
• InChIKey: HGCATZZAYLQMNR-DYEIKDQBSA-N
• XLogP: 18.94
• TPSA: 72.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 33
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1075.90
LogP ≤ 5	18.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The IUPAC name of (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one (CID 11105136) is (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one.

What is the SMILES notation for (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The canonical SMILES for (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is CCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@@H]([C@@H]2CC[C@H]([C@@H](CCCCCCCCCC[C@H](CC3(Sc4ccccc4)C[C@H](C)OC3=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O2)O1.

What is the InChIKey of (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

The InChIKey is HGCATZZAYLQMNR-DYEIKDQBSA-N. The full InChI is InChI=1S/C61H114O7SSi3/c1-18-19-20-21-22-26-29-35-40-55(67-71(14,15)59(6,7)8)53-44-42-51(64-53)52-43-45-54(65-52)56(68-72(16,17)60(9,10)11)41-36-30-27-24-23-25-28-32-37-49(66-70(12,13)58(3,4)5)47-61(46-48(2)63-57(61)62)69-50-38-33-31-34-39-50/h31,33-34,38-39,48-49,51-56H,18-30,32,35-37,40-47H2,1-17H3/t48-,49+,51-,52-,53+,54+,55-,56+,61?/m0/s1.

What are the key properties of (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one?

(5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one has a molecular weight of 1075.90 g/mol, XLogP of 18.94, 33 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[(2R,13R)-2,13-bis[[tert-butyl(dimethyl)silyl]oxy]-13-[(2R,5S)-5-[(2S,5R)-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-5-methyl-3-phenylsulfanyloxolan-2-one is sourced from PubChem (CID 11105136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).