[(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

C89H114F2N32O28 — CID 167708456

About [(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

[(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 (PubChem CID 167708456) has the molecular formula C89H114F2N32O28 and a molecular weight of 2118.08 g/mol. Its IUPAC name is [(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.

Molecular Properties

• Compound Name: [(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
• PubChem CID: 167708456
• Molecular Formula: C89H114F2N32O28
• Molecular Weight: 2118.08 g/mol
• Exact Mass: 2116.84
• IUPAC Name: [(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
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC[C@H]1OC(O)[C@H](OC(C)=O)[C@@H]1O[C@H]1CC(CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].[N-]=[N+]=NC[C@@H]1C[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]3O[C@H]3O[C@H]([C@@H](CF)N(Cc4ccccc4)C(=O)OCc4ccccc4)CC[C@H]3N=[N+]=[N-])O[C@@H]2CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C40H51FN16O12.C30H35FN10O7.C19H28N6O9/c41-15-26(57(17-20-7-3-1-4-8-20)40(63)64-19-21-9-5-2-6-10-21)27-12-11-23(48-53-43)38(66-27)68-35-25(50-55-45)14-24(49-54-44)32(60)37(35)69-39-34(62)36(29(18-58)67-39)65-28-13-22(16-47-52-42)31(59)33(61)30(28)51-56-46;1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20;1-5-12-16(18(19(29)34-12)32-10(4)28)33-13-6-11(7-22-24-20)15(30-8(2)26)17(31-9(3)27)14(13)23-25-21/h1-10,22-39,58-62H,11-19H2;2-11,21-29,43H,12-17H2,1H3;11-19,29H,5-7H2,1-4H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-;21-,22-,23+,24-,25+,26-,27+,28-,29-;11?,12-,13+,14+,15-,16-,17-,18-,19?/m011/s1
• InChIKey: ZLSSMIDDUXIFRL-VPPASGJPSA-N
• XLogP: 12.26
• TPSA: 876.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 42
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2118.08
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

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'}

Frequently Asked Questions

What is the IUPAC name of [(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?

The IUPAC name of [(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) is [(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.

What is the SMILES notation for [(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?

The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](CF)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC[C@H]1OC(O)[C@H](OC(C)=O)[C@@H]1O[C@H]1CC(CN=[N+]=[N-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-].[N-]=[N+]=NC[C@@H]1C[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]3O[C@H]3O[C@H]([C@@H](CF)N(Cc4ccccc4)C(=O)OCc4ccccc4)CC[C@H]3N=[N+]=[N-])O[C@@H]2CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]1O.

What is the InChIKey of [(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?

The InChIKey is ZLSSMIDDUXIFRL-VPPASGJPSA-N. The full InChI is InChI=1S/C40H51FN16O12.C30H35FN10O7.C19H28N6O9/c41-15-26(57(17-20-7-3-1-4-8-20)40(63)64-19-21-9-5-2-6-10-21)27-12-11-23(48-53-43)38(66-27)68-35-25(50-55-45)14-24(49-54-44)32(60)37(35)69-39-34(62)36(29(18-58)67-39)65-28-13-22(16-47-52-42)31(59)33(61)30(28)51-56-46;1-18(42)46-27-22(36-39-33)14-23(37-40-34)28(26(27)43)48-29-21(35-38-32)12-13-25(47-29)24(15-31)41(16-19-8-4-2-5-9-19)30(44)45-17-20-10-6-3-7-11-20;1-5-12-16(18(19(29)34-12)32-10(4)28)33-13-6-11(7-22-24-20)15(30-8(2)26)17(31-9(3)27)14(13)23-25-21/h1-10,22-39,58-62H,11-19H2;2-11,21-29,43H,12-17H2,1H3;11-19,29H,5-7H2,1-4H3/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31+,32-,33+,34+,35+,36+,37+,38+,39-;21-,22-,23+,24-,25+,26-,27+,28-,29-;11?,12-,13+,14+,15-,16-,17-,18-,19?/m011/s1.

What are the key properties of [(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?

[(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 has a molecular weight of 2118.08 g/mol, XLogP of 12.26, 42 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(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 is sourced from PubChem (CID 167708456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).