methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C55H71F3N2O29 — CID 24895319

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OC(=O)C(C)(C)C)C(O/C(=N/c4ccccc4)C(F)(F)F)O[C@@H]3COC(C)=O)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C55H71F3N2O29/c1-24(61)59-39-35(77-28(5)65)20-54(52(72)73-14,88-43(39)40(79-30(7)67)36(78-29(6)66)21-74-25(2)62)89-45-42(80-31(8)68)38(23-76-27(4)64)83-48(47(45)82-33(10)70)85-41-37(22-75-26(3)63)84-49(46(44(41)81-32(9)69)86-51(71)53(11,12)13)87-50(55(56,57)58)60-34-18-16-15-17-19-34/h15-19,35-49H,20-23H2,1-14H3,(H,59,61)/b60-50+/t35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48-,49?,54-/m0/s1
InChIKeyJTTJJWHRUGPWDX-KLRKCYMXSA-N
MW1281.15 g/mol
LogP1.92
Rot. Bonds23

About methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 24895319) has the molecular formula C55H71F3N2O29 and a molecular weight of 1281.15 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID24895319
Molecular FormulaC55H71F3N2O29
Molecular Weight1281.15 g/mol
Exact Mass1280.41
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OC(=O)C(C)(C)C)C(O/C(=N/c4ccccc4)C(F)(F)F)O[C@@H]3COC(C)=O)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C55H71F3N2O29/c1-24(61)59-39-35(77-28(5)65)20-54(52(72)73-14,88-43(39)40(79-30(7)67)36(78-29(6)66)21-74-25(2)62)89-45-42(80-31(8)68)38(23-76-27(4)64)83-48(47(45)82-33(10)70)85-41-37(22-75-26(3)63)84-49(46(44(41)81-32(9)69)86-51(71)53(11,12)13)87-50(55(56,57)58)60-34-18-16-15-17-19-34/h15-19,35-49H,20-23H2,1-14H3,(H,59,61)/b60-50+/t35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48-,49?,54-/m0/s1
InChIKeyJTTJJWHRUGPWDX-KLRKCYMXSA-N
XLogP1.92
TPSA386.14 Ų
H-Bond Donors1
H-Bond Acceptors30
Rotatable Bonds23
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001281.15
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 24895319) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(O[C@H]2[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@@H](O[C@H]3[C@H](OC(C)=O)[C@@H](OC(=O)C(C)(C)C)C(O/C(=N/c4ccccc4)C(F)(F)F)O[C@@H]3COC(C)=O)[C@@H]2OC(C)=O)C[C@H](OC(C)=O)[C@@H](NC(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is JTTJJWHRUGPWDX-KLRKCYMXSA-N. The full InChI is InChI=1S/C55H71F3N2O29/c1-24(61)59-39-35(77-28(5)65)20-54(52(72)73-14,88-43(39)40(79-30(7)67)36(78-29(6)66)21-74-25(2)62)89-45-42(80-31(8)68)38(23-76-27(4)64)83-48(47(45)82-33(10)70)85-41-37(22-75-26(3)63)84-49(46(44(41)81-32(9)69)86-51(71)53(11,12)13)87-50(55(56,57)58)60-34-18-16-15-17-19-34/h15-19,35-49H,20-23H2,1-14H3,(H,59,61)/b60-50+/t35-,36+,37+,38+,39+,40+,41+,42-,43+,44-,45-,46+,47+,48-,49?,54-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1281.15 g/mol, XLogP of 1.92, 23 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-2-[(2R,3R,4S,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-3-yl]oxy-6-(acetyloxymethyl)oxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 24895319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).