[(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate

C49H62N16O16 — CID 167542676

IUPAC[(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate
SMILESCC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@H]4O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](C)[C@H]4N=[N+]=[N-])[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H62N16O16/c1-7-35(65(22-30-14-10-8-11-15-30)49(70)72-23-31-16-12-9-13-17-31)36-19-18-32(56-61-51)46(76-36)79-42-34(58-63-53)20-33(57-62-52)41(74-28(5)68)44(42)81-48-45(75-29(6)69)43(38(78-48)24-71-26(3)66)80-47-39(59-64-54)25(2)40(73-27(4)67)37(77-47)21-55-60-50/h8-17,25,32-48H,7,18-24H2,1-6H3/t25-,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+/m1/s1
InChIKeyYEVWXQOZXPOVLB-CCKWWECTSA-N
MW1131.13 g/mol
LogP8.14
Rot. Bonds24

About [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate (PubChem CID 167542676) has the molecular formula C49H62N16O16 and a molecular weight of 1131.13 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate
PubChem CID167542676
Molecular FormulaC49H62N16O16
Molecular Weight1131.13 g/mol
Exact Mass1130.45
IUPAC Name[(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate
SMILESCC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@H]4O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](C)[C@H]4N=[N+]=[N-])[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C49H62N16O16/c1-7-35(65(22-30-14-10-8-11-15-30)49(70)72-23-31-16-12-9-13-17-31)36-19-18-32(56-61-51)46(76-36)79-42-34(58-63-53)20-33(57-62-52)41(74-28(5)68)44(42)81-48-45(75-29(6)69)43(38(78-48)24-71-26(3)66)80-47-39(59-64-54)25(2)40(73-27(4)67)37(77-47)21-55-60-50/h8-17,25,32-48H,7,18-24H2,1-6H3/t25-,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+/m1/s1
InChIKeyYEVWXQOZXPOVLB-CCKWWECTSA-N
XLogP8.14
TPSA433.92 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds24
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001131.13
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate with MolForge

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Launch Full Analysis

Related Compounds

[6-[4-acetyloxy-5-[2-acetyloxy-3,5-diazido-6-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl]oxy-2-ethyloxolan-3-yl]oxy-5-azido-2-(azidomethyl)-4-methyloxan-3-yl] acetate
CID 167614723
[2-acetyloxy-4,6-diazido-3-[3-azido-6-[1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl] acetate
CID 166506811
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-5-hydroxy-4-methyloxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]propyl]-N-benzylcarbamate
CID 167542675
[(1S,2S,3R,4S,6R)-2-acetyloxy-4,6-diazido-3-[(2R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxycyclohexyl] acetate
CID 164843841
benzyl N-[1-[5-azido-6-[4,6-diazido-2-[4-[3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate
CID 166506760
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2,3-dihydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167542985
benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-3-azido-6-(azidomethyl)-4,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 164843890
benzyl N-[1-(5-azido-6-methyloxan-2-yl)propyl]-N-benzylcarbamate
CID 167630590
[(1R,2R,3S,4S,6S)-2-acetyloxy-4-[(2R,3R,4R)-4-acetyloxy-2-ethyl-5-hydroxyoxolan-3-yl]oxy-3-azido-6-(azidomethyl)cyclohexyl] acetate;benzyl N-[(1S)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-[(2S,3R,4S,5R)-4-[(1S,2R,3R,4R,5S)-2-azido-5-(azidomethyl)-3,4-dihydroxycyclohexyl]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxycyclohexyl]oxyoxan-2-yl]-2-fluoroethyl]-N-benzylcarbamate;[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]-2-fluoroethyl]oxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 167708456
[(1S,2S)-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]-4,6-diazido-2-hydroxycyclohexyl] acetate
CID 167267430
benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate
CID 167546569
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate (CID 167542676) is [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate is CC[C@@H]([C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O[C@H]4O[C@@H](CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](C)[C@H]4N=[N+]=[N-])[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@H](N=[N+]=[N-])C[C@@H]2N=[N+]=[N-])O1)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate?
The InChIKey is YEVWXQOZXPOVLB-CCKWWECTSA-N. The full InChI is InChI=1S/C49H62N16O16/c1-7-35(65(22-30-14-10-8-11-15-30)49(70)72-23-31-16-12-9-13-17-31)36-19-18-32(56-61-51)46(76-36)79-42-34(58-63-53)20-33(57-62-52)41(74-28(5)68)44(42)81-48-45(75-29(6)69)43(38(78-48)24-71-26(3)66)80-47-39(59-64-54)25(2)40(73-27(4)67)37(77-47)21-55-60-50/h8-17,25,32-48H,7,18-24H2,1-6H3/t25-,32-,33-,34+,35+,36+,37+,38-,39-,40+,41+,42-,43-,44-,45-,46-,47-,48+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate has a molecular weight of 1131.13 g/mol, XLogP of 8.14, 24 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4-acetyloxy-3-[(2R,3R,4R,5S,6S)-5-acetyloxy-3-azido-6-(azidomethyl)-4-methyloxan-2-yl]oxy-5-[(1S,2S,3R,5S,6R)-2-acetyloxy-3,5-diazido-6-[(2R,3R,6S)-3-azido-6-[(1S)-1-[benzyl(phenylmethoxycarbonyl)amino]propyl]oxan-2-yl]oxycyclohexyl]oxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 167542676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).