[(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

C46H50Cl3N3O16 — CID 11216919

IUPAC[(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
SMILES[H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[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)C(C)=C(C)C2=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)C(C)=C(C)C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C46H50Cl3N3O16/c1-22-23(2)40(57)51(39(22)56)33-37(62-19-30-16-12-9-13-17-30)35(31(20-60-18-29-14-10-8-11-15-29)65-44(33)68-45(50)46(47,48)49)67-43-34(52-41(58)24(3)25(4)42(52)59)38(64-28(7)55)36(63-27(6)54)32(66-43)21-61-26(5)53/h8-17,31-38,43-44,50H,18-21H2,1-7H3/b50-45+/t31-,32-,33-,34-,35-,36-,37-,38-,43+,44+/m1/s1
InChIKeyZWGCRLQTKPGOLJ-DOXFBKKKSA-N
MW1007.27 g/mol
LogP4.56
Rot. Bonds16

About [(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

[(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 (PubChem CID 11216919) has the molecular formula C46H50Cl3N3O16 and a molecular weight of 1007.27 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11216919
Molecular FormulaC46H50Cl3N3O16
Molecular Weight1007.27 g/mol
Exact Mass1005.23
IUPAC Name[(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
SMILES[H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[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)C(C)=C(C)C2=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)C(C)=C(C)C1=O)C(Cl)(Cl)Cl
InChIInChI=1S/C46H50Cl3N3O16/c1-22-23(2)40(57)51(39(22)56)33-37(62-19-30-16-12-9-13-17-30)35(31(20-60-18-29-14-10-8-11-15-29)65-44(33)68-45(50)46(47,48)49)67-43-34(52-41(58)24(3)25(4)42(52)59)38(64-28(7)55)36(63-27(6)54)32(66-43)21-61-26(5)53/h8-17,31-38,43-44,50H,18-21H2,1-7H3/b50-45+/t31-,32-,33-,34-,35-,36-,37-,38-,43+,44+/m1/s1
InChIKeyZWGCRLQTKPGOLJ-DOXFBKKKSA-N
XLogP4.56
TPSA232.89 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.27
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

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,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 with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 10653416
[(3R,6S)-3,4,5-triacetyloxy-6-[(3S,6S)-4,5-diacetyloxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 138963209
[(2S,3R,4S,5R)-3,5-diacetyloxy-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 102462249
[(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
[(2R,3R,4S,5S,6R)-4-methoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-5-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl] acetate
CID 10975053
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-[(2S,3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enoxyoxan-3-yl]oxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)oxan-2-yl]methyl acetate
CID 10557614
[(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
[(2R,3S,4R,5R,6S)-5-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 2-chloroacetate
CID 10327463
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-[(2R,3R,4S,5S,6R)-2,3,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl]oxyoxan-2-yl]methyl acetate
CID 10964106
[(3S,4R,6R)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 90704564
[(3R,4S,6S)-5-methyl-3,4-bis(phenylmethoxy)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate
CID 146034519
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-6-[[(2R,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 10605612

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is [H]/N=C(/O[C@@H]1O[C@H](COCc2ccccc2)[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)C(C)=C(C)C2=O)[C@H](OCc2ccccc2)[C@H]1N1C(=O)C(C)=C(C)C1=O)C(Cl)(Cl)Cl.
What is the InChIKey of [(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?
The InChIKey is ZWGCRLQTKPGOLJ-DOXFBKKKSA-N. The full InChI is InChI=1S/C46H50Cl3N3O16/c1-22-23(2)40(57)51(39(22)56)33-37(62-19-30-16-12-9-13-17-30)35(31(20-60-18-29-14-10-8-11-15-29)65-44(33)68-45(50)46(47,48)49)67-43-34(52-41(58)24(3)25(4)42(52)59)38(64-28(7)55)36(63-27(6)54)32(66-43)21-61-26(5)53/h8-17,31-38,43-44,50H,18-21H2,1-7H3/b50-45+/t31-,32-,33-,34-,35-,36-,37-,38-,43+,44+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1007.27 g/mol, XLogP of 4.56, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 11216919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).