[(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate

C66H94N8O17S2Si — CID 11378367

IUPAC[(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate
SMILESCCC(CC)N(CC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)CN(C(=S)Nc3ccccc3)C(CC)CC)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(C)=O)C(=O)CN(C(=S)Nc1ccccc1)C(CC)CC
InChIInChI=1S/C66H94N8O17S2Si/c1-15-47(16-2)72(52(78)36-73(48(17-3)18-4)64(92)68-45-32-26-22-27-33-45)37-53(79)83-40-51-56(84-42(8)76)58(55(70-71-67)62(86-51)91-94(13,14)66(10,11)12)90-63-60(89-61(81)44-30-24-21-25-31-44)59(57(85-43(9)77)50(87-63)39-82-41(7)75)88-54(80)38-74(49(19-5)20-6)65(93)69-46-34-28-23-29-35-46/h21-35,47-51,55-60,62-63H,15-20,36-40H2,1-14H3,(H,68,92)(H,69,93)/t50-,51-,55-,56+,57+,58-,59+,60-,62+,63+/m1/s1
InChIKeyRGVLUTMWZBNGND-SZJOCNTRSA-N
MW1363.74 g/mol
LogP10.42
Rot. Bonds31

About [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate (PubChem CID 11378367) has the molecular formula C66H94N8O17S2Si and a molecular weight of 1363.74 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate
PubChem CID11378367
Molecular FormulaC66H94N8O17S2Si
Molecular Weight1363.74 g/mol
Exact Mass1362.59
IUPAC Name[(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate
SMILESCCC(CC)N(CC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)CN(C(=S)Nc3ccccc3)C(CC)CC)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(C)=O)C(=O)CN(C(=S)Nc1ccccc1)C(CC)CC
InChIInChI=1S/C66H94N8O17S2Si/c1-15-47(16-2)72(52(78)36-73(48(17-3)18-4)64(92)68-45-32-26-22-27-33-45)37-53(79)83-40-51-56(84-42(8)76)58(55(70-71-67)62(86-51)91-94(13,14)66(10,11)12)90-63-60(89-61(81)44-30-24-21-25-31-44)59(57(85-43(9)77)50(87-63)39-82-41(7)75)88-54(80)38-74(49(19-5)20-6)65(93)69-46-34-28-23-29-35-46/h21-35,47-51,55-60,62-63H,15-20,36-40H2,1-14H3,(H,68,92)(H,69,93)/t50-,51-,55-,56+,57+,58-,59+,60-,62+,63+/m1/s1
InChIKeyRGVLUTMWZBNGND-SZJOCNTRSA-N
XLogP10.42
TPSA294.33 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds31
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001363.74
LogP ≤ 510.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

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,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate with MolForge

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Related Compounds

[(2R,3R,4R,5R,6S)-5-azido-3-benzoyloxy-6-[(2S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(prop-2-enoxycarbonylamino)propoxy]-4-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 23241449
[(3S,4R,5R,6S)-3-[(2S,3R,4S,5R)-5-acetyloxy-6-(acetyloxymethyl)-3-benzoyloxy-4-phenylmethoxyoxan-2-yl]oxy-5-azido-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl benzoate
CID 72548906
[(2R,3R,4S,5R,6S)-2-[[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-azido-4-phenylmethoxyoxan-2-yl]oxymethyl]-4,5-dibenzoyloxy-6-methoxyoxan-3-yl] benzoate
CID 53376814
[(3S,4S,6S)-6-[(3S,4S,6S)-6-[(2R,3R,6R)-6-[(2R,3R,6R)-6-[(3R,4R)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2R,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 59010949
[(3R,5S,6S)-6-[(3R,5S,6S)-6-[(3R,6R)-6-[(3R,6S)-6-[(3S,5S)-6-acetyloxy-2-(acetyloxymethyl)-5-azido-4-methoxyoxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-2-(methoxymethyl)oxan-3-yl]oxy-3-[(2S,5R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2R,5S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dimethoxyoxan-2-yl]methyl benzoate
CID 89003220
[(2R,4S,5R)-2-[[(2R,3S,5S)-4-acetyloxy-5-[(1S,3R,6R)-2-acetyloxy-3,5-diazido-6-[(2R,4R,5R)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxycyclohexyl]oxy-3-[(2R,5R,6S)-4,5-diacetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-6-(acetyloxymethyl)-5-azido-3-benzoyloxyoxan-4-yl] benzoate
CID 89126448
[(2R,3R,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-4-benzoyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]oxy-3-azido-2-methoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 102025992
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(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
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101206595
[(2R,3S,4R,5R,6S)-5-azido-6-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 86587178
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate (CID 11378367) is [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate is CCC(CC)N(CC(=O)OC[C@H]1O[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](N=[N+]=[N-])[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(=O)CN(C(=S)Nc3ccccc3)C(CC)CC)[C@H]2OC(=O)c2ccccc2)[C@H]1OC(C)=O)C(=O)CN(C(=S)Nc1ccccc1)C(CC)CC.
What is the InChIKey of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate?
The InChIKey is RGVLUTMWZBNGND-SZJOCNTRSA-N. The full InChI is InChI=1S/C66H94N8O17S2Si/c1-15-47(16-2)72(52(78)36-73(48(17-3)18-4)64(92)68-45-32-26-22-27-33-45)37-53(79)83-40-51-56(84-42(8)76)58(55(70-71-67)62(86-51)91-94(13,14)66(10,11)12)90-63-60(89-61(81)44-30-24-21-25-31-44)59(57(85-43(9)77)50(87-63)39-82-41(7)75)88-54(80)38-74(49(19-5)20-6)65(93)69-46-34-28-23-29-35-46/h21-35,47-51,55-60,62-63H,15-20,36-40H2,1-14H3,(H,68,92)(H,69,93)/t50-,51-,55-,56+,57+,58-,59+,60-,62+,63+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate?
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate has a molecular weight of 1363.74 g/mol, XLogP of 10.42, 31 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-[(2S,3R,4R,5R,6R)-5-acetyloxy-3-azido-2-[tert-butyl(dimethyl)silyl]oxy-6-[[2-[pentan-3-yl-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]amino]acetyl]oxymethyl]oxan-4-yl]oxy-6-(acetyloxymethyl)-4-[2-[pentan-3-yl(phenylcarbamothioyl)amino]acetyl]oxyoxan-3-yl] benzoate is sourced from PubChem (CID 11378367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).