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

C40H49F3N2O21 — CID 24895149

IUPACmethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-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)OC(O/C(=N/c3ccccc3)C(F)(F)F)[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/C40H49F3N2O21/c1-18(46)44-30-27(58-21(4)49)15-39(38(54)55-9,65-33(30)31(60-23(6)51)28(59-22(5)50)16-56-19(2)47)66-34-32(61-24(7)52)29(17-57-20(3)48)63-36(35(34)62-25(8)53)64-37(40(41,42)43)45-26-13-11-10-12-14-26/h10-14,27-36H,15-17H2,1-9H3,(H,44,46)/b45-37+/t27-,28+,29+,30+,31+,32-,33+,34-,35+,36?,39-/m0/s1
InChIKeyGKABJBYLUYLFNH-VBARZVDCSA-N
MW950.82 g/mol
LogP1.35
Rot. Bonds17

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

methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 24895149) has the molecular formula C40H49F3N2O21 and a molecular weight of 950.82 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-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-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID24895149
Molecular FormulaC40H49F3N2O21
Molecular Weight950.82 g/mol
Exact Mass950.28
IUPAC Namemethyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-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)OC(O/C(=N/c3ccccc3)C(F)(F)F)[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/C40H49F3N2O21/c1-18(46)44-30-27(58-21(4)49)15-39(38(54)55-9,65-33(30)31(60-23(6)51)28(59-22(5)50)16-56-19(2)47)66-34-32(61-24(7)52)29(17-57-20(3)48)63-36(35(34)62-25(8)53)64-37(40(41,42)43)45-26-13-11-10-12-14-26/h10-14,27-36H,15-17H2,1-9H3,(H,44,46)/b45-37+/t27-,28+,29+,30+,31+,32-,33+,34-,35+,36?,39-/m0/s1
InChIKeyGKABJBYLUYLFNH-VBARZVDCSA-N
XLogP1.35
TPSA288.78 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.82
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

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-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-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-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-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-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 24895149) is methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-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-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-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-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-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)OC(O/C(=N/c3ccccc3)C(F)(F)F)[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-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is GKABJBYLUYLFNH-VBARZVDCSA-N. The full InChI is InChI=1S/C40H49F3N2O21/c1-18(46)44-30-27(58-21(4)49)15-39(38(54)55-9,65-33(30)31(60-23(6)51)28(59-22(5)50)16-56-19(2)47)66-34-32(61-24(7)52)29(17-57-20(3)48)63-36(35(34)62-25(8)53)64-37(40(41,42)43)45-26-13-11-10-12-14-26/h10-14,27-36H,15-17H2,1-9H3,(H,44,46)/b45-37+/t27-,28+,29+,30+,31+,32-,33+,34-,35+,36?,39-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 950.82 g/mol, XLogP of 1.35, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-5-acetamido-4-acetyloxy-2-[(2R,3S,4S,5R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-4-yl]oxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 24895149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).