[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

C52H54Cl3N3O26 — CID 11788164

IUPAC[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILES[H]/N=C(\O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C52H54Cl3N3O26/c1-20(59)71-17-32-37(74-22(3)61)40(77-25(6)64)35(57-44(67)28-13-9-10-14-29(28)45(57)68)48(80-32)73-19-34-39(76-24(5)63)42(43(79-27(8)66)50(82-34)84-51(56)52(53,54)55)83-49-36(58-46(69)30-15-11-12-16-31(30)47(58)70)41(78-26(7)65)38(75-23(4)62)33(81-49)18-72-21(2)60/h9-16,32-43,48-50,56H,17-19H2,1-8H3/b56-51-/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,48-,49+,50-/m1/s1
InChIKeyJEKQATVFDREGJK-PBTBBHABSA-N
MW1243.36 g/mol
LogP1.97
Rot. Bonds18

About [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (PubChem CID 11788164) has the molecular formula C52H54Cl3N3O26 and a molecular weight of 1243.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
PubChem CID11788164
Molecular FormulaC52H54Cl3N3O26
Molecular Weight1243.36 g/mol
Exact Mass1241.21
IUPAC Name[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
SMILES[H]/N=C(\O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl
InChIInChI=1S/C52H54Cl3N3O26/c1-20(59)71-17-32-37(74-22(3)61)40(77-25(6)64)35(57-44(67)28-13-9-10-14-29(28)45(57)68)48(80-32)73-19-34-39(76-24(5)63)42(43(79-27(8)66)50(82-34)84-51(56)52(53,54)55)83-49-36(58-46(69)30-15-11-12-16-31(30)47(58)70)41(78-26(7)65)38(75-23(4)62)33(81-49)18-72-21(2)60/h9-16,32-43,48-50,56H,17-19H2,1-8H3/b56-51-/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,48-,49+,50-/m1/s1
InChIKeyJEKQATVFDREGJK-PBTBBHABSA-N
XLogP1.97
TPSA364.39 Ų
H-Bond Donors1
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-4-acetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 10677084
[4,5,6-triacetyloxy-3-[3,5-diacetyloxy-6-(acetyloxymethyl)-4-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 172642861
[3,4-diacetyloxy-6-[[3,4-diacetyloxy-5-[4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-hydroxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 140539163
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102182600
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 102119740
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[(2R,3S,4R,5R,6S)-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 11216919
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-[(1,3-dioxoisoindol-2-yl)amino]-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 101224526
[(2R,3S,4R,5R,6S)-4,6-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 11828773
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 126708368
[(2R,3R,4S,5R)-3,4,6-triacetyloxy-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate
CID 10435139
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(2R,3R,4S,5S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-2-(acetyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxyoxan-2-yl]methyl benzoate
CID 102375652

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate (CID 11788164) is [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is [H]/N=C(\O[C@H]1O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2N2C(=O)c3ccccc3C2=O)[C@@H]1OC(C)=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
The InChIKey is JEKQATVFDREGJK-PBTBBHABSA-N. The full InChI is InChI=1S/C52H54Cl3N3O26/c1-20(59)71-17-32-37(74-22(3)61)40(77-25(6)64)35(57-44(67)28-13-9-10-14-29(28)45(57)68)48(80-32)73-19-34-39(76-24(5)63)42(43(79-27(8)66)50(82-34)84-51(56)52(53,54)55)83-49-36(58-46(69)30-15-11-12-16-31(30)47(58)70)41(78-26(7)65)38(75-23(4)62)33(81-49)18-72-21(2)60/h9-16,32-43,48-50,56H,17-19H2,1-8H3/b56-51-/t32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42+,43+,48-,49+,50-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate has a molecular weight of 1243.36 g/mol, XLogP of 1.97, 18 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-3,4-diacetyloxy-6-[[(2R,3R,4S,5S,6R)-3,5-diacetyloxy-4-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(1,3-dioxoisoindol-2-yl)oxan-2-yl]oxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methoxy]-5-(1,3-dioxoisoindol-2-yl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11788164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).