[(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate

C40H48N6O10SSi — CID 11479948

IUPAC[(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](O[C@H]2[C@@H](OC(C)=O)[C@H](Sc3ccc(C)cc3)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](CN=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C40H48N6O10SSi/c1-24-18-20-28(21-19-24)57-39-37(53-27(4)49)35(56-38-33(44-46-42)36(52-26(3)48)34(51-25(2)47)31(54-38)22-43-45-41)32(55-39)23-50-58(40(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-21,31-39H,22-23H2,1-7H3/t31-,32+,33+,34+,35+,36+,37+,38-,39-/m0/s1
InChIKeyCVDMBAKHVGEXMD-SOVIAETMSA-N
MW833.01 g/mol
LogP6.28
Rot. Bonds15

About [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate (PubChem CID 11479948) has the molecular formula C40H48N6O10SSi and a molecular weight of 833.01 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
PubChem CID11479948
Molecular FormulaC40H48N6O10SSi
Molecular Weight833.01 g/mol
Exact Mass832.29
IUPAC Name[(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](O[C@H]2[C@@H](OC(C)=O)[C@H](Sc3ccc(C)cc3)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](CN=[N+]=[N-])[C@H]1OC(C)=O
InChIInChI=1S/C40H48N6O10SSi/c1-24-18-20-28(21-19-24)57-39-37(53-27(4)49)35(56-38-33(44-46-42)36(52-26(3)48)34(51-25(2)47)31(54-38)22-43-45-41)32(55-39)23-50-58(40(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-21,31-39H,22-23H2,1-7H3/t31-,32+,33+,34+,35+,36+,37+,38-,39-/m0/s1
InChIKeyCVDMBAKHVGEXMD-SOVIAETMSA-N
XLogP6.28
TPSA213.34 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.01
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate (CID 11479948) is [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@H](O[C@H]2[C@@H](OC(C)=O)[C@H](Sc3ccc(C)cc3)O[C@@H]2CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@H](CN=[N+]=[N-])[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate?
The InChIKey is CVDMBAKHVGEXMD-SOVIAETMSA-N. The full InChI is InChI=1S/C40H48N6O10SSi/c1-24-18-20-28(21-19-24)57-39-37(53-27(4)49)35(56-38-33(44-46-42)36(52-26(3)48)34(51-25(2)47)31(54-38)22-43-45-41)32(55-39)23-50-58(40(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-21,31-39H,22-23H2,1-7H3/t31-,32+,33+,34+,35+,36+,37+,38-,39-/m0/s1.
What are the key properties of [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate?
[(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate has a molecular weight of 833.01 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R,6S)-4-acetyloxy-6-[(2R,3R,4R,5S)-4-acetyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methylphenyl)sulfanyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)oxan-3-yl] acetate is sourced from PubChem (CID 11479948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).