[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate

C67H72N4O13Si2 — CID 11829250

IUPAC[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1N=[N+]=[N-]
InChIInChI=1S/C67H72N4O13Si2/c1-45(72)69-55-56(73)57(53(79-61(55)70-71-68)43-77-85(66(2,3)4,49-35-21-11-22-36-49)50-37-23-12-24-38-50)84-65-60(83-64(76)48-33-19-10-20-34-48)59(82-63(75)47-31-17-9-18-32-47)58(81-62(74)46-29-15-8-16-30-46)54(80-65)44-78-86(67(5,6)7,51-39-25-13-26-40-51)52-41-27-14-28-42-52/h8-42,53-61,65,73H,43-44H2,1-7H3,(H,69,72)/t53-,54-,55-,56-,57-,58+,59+,60-,61-,65+/m1/s1
InChIKeyLLVBFGUWTAZWSY-JXCRTDLXSA-N
MW1197.50 g/mol
LogP8.83
Rot. Bonds20

About [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate

[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 11829250) has the molecular formula C67H72N4O13Si2 and a molecular weight of 1197.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate
PubChem CID11829250
Molecular FormulaC67H72N4O13Si2
Molecular Weight1197.50 g/mol
Exact Mass1196.46
IUPAC Name[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1N=[N+]=[N-]
InChIInChI=1S/C67H72N4O13Si2/c1-45(72)69-55-56(73)57(53(79-61(55)70-71-68)43-77-85(66(2,3)4,49-35-21-11-22-36-49)50-37-23-12-24-38-50)84-65-60(83-64(76)48-33-19-10-20-34-48)59(82-63(75)47-31-17-9-18-32-47)58(81-62(74)46-29-15-8-16-30-46)54(80-65)44-78-86(67(5,6)7,51-39-25-13-26-40-51)52-41-27-14-28-42-52/h8-42,53-61,65,73H,43-44H2,1-7H3,(H,69,72)/t53-,54-,55-,56-,57-,58+,59+,60-,61-,65+/m1/s1
InChIKeyLLVBFGUWTAZWSY-JXCRTDLXSA-N
XLogP8.83
TPSA223.14 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.50
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4S,6S)-3,4,5-triacetyloxy-6-[(3S,4R,6R)-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 89084276
[(4R,5S)-3-acetamido-2-benzyl-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxan-4-yl] benzoate
CID 70877961
[(2S,3R,4S,5R,6S)-2-[(2R,3S,4R,5R,6S)-2-(acetyloxymethyl)-5-azido-6-methoxy-4-phenylmethoxyoxan-3-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-4-phenylmethoxyoxan-3-yl] benzoate
CID 101441862
[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4R,5R,6R)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-chloro-3-hydroxyoxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 51051087
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4S,5R,6R)-5-acetamido-4,6-dihydroxy-2-[(4-methoxyphenoxy)methyl]oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 171123290
[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methyl-5-[6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 21020179
[(2S,3R,4S,5R,6S)-3,5-diazido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-phenylsulfanyloxan-4-yl] benzoate
CID 71763861
[6-[3-acetamido-2-acetylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 172642563
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6S)-2-[[(2S,3S,4S,5S,6R)-3-benzoyloxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-3,5-dihydroxy-6-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetramethoxyoxan-2-yl]methoxy]oxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 11499182
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[8-[tert-butyl(diphenyl)silyl]oxyoctoxy]oxan-2-yl]methyl benzoate
CID 71814070

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate (CID 11829250) is [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate?
The InChIKey is LLVBFGUWTAZWSY-JXCRTDLXSA-N. The full InChI is InChI=1S/C67H72N4O13Si2/c1-45(72)69-55-56(73)57(53(79-61(55)70-71-68)43-77-85(66(2,3)4,49-35-21-11-22-36-49)50-37-23-12-24-38-50)84-65-60(83-64(76)48-33-19-10-20-34-48)59(82-63(75)47-31-17-9-18-32-47)58(81-62(74)46-29-15-8-16-30-46)54(80-65)44-78-86(67(5,6)7,51-39-25-13-26-40-51)52-41-27-14-28-42-52/h8-42,53-61,65,73H,43-44H2,1-7H3,(H,69,72)/t53-,54-,55-,56-,57-,58+,59+,60-,61-,65+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate?
[(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 1197.50 g/mol, XLogP of 8.83, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-4,5-dibenzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 11829250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).