[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

C83H85Cl3N4O15 — CID 146028881

IUPAC[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C83H85Cl3N4O15/c84-83(85,86)82(87)105-79-70(89-90-88)74(96-51-63-38-20-6-21-39-63)73(69(100-79)57-93-48-60-32-14-3-15-33-60)103-81-78(99-54-66-44-26-9-27-45-66)76(72(95-50-62-36-18-5-19-37-62)68(102-81)56-92-47-59-30-12-2-13-31-59)104-80-77(98-53-65-42-24-8-25-43-65)75(97-52-64-40-22-7-23-41-64)71(94-49-61-34-16-4-17-35-61)67(101-80)55-91-46-58-28-10-1-11-29-58/h1-45,67-81,87H,46-57H2/b87-82+/t67-,68+,69-,70-,71+,72+,73-,74-,75+,76+,77-,78-,79-,80-,81+/m1/s1
InChIKeyYVKMIXRIASVSEY-DYSOSZLASA-N
MW1484.96 g/mol
LogP16.14
Rot. Bonds36

About [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate

[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (PubChem CID 146028881) has the molecular formula C83H85Cl3N4O15 and a molecular weight of 1484.96 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
PubChem CID146028881
Molecular FormulaC83H85Cl3N4O15
Molecular Weight1484.96 g/mol
Exact Mass1482.51
IUPAC Name[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl
InChIInChI=1S/C83H85Cl3N4O15/c84-83(85,86)82(87)105-79-70(89-90-88)74(96-51-63-38-20-6-21-39-63)73(69(100-79)57-93-48-60-32-14-3-15-33-60)103-81-78(99-54-66-44-26-9-27-45-66)76(72(95-50-62-36-18-5-19-37-62)68(102-81)56-92-47-59-30-12-2-13-31-59)104-80-77(98-53-65-42-24-8-25-43-65)75(97-52-64-40-22-7-23-41-64)71(94-49-61-34-16-4-17-35-61)67(101-80)55-91-46-58-28-10-1-11-29-58/h1-45,67-81,87H,46-57H2/b87-82+/t67-,68+,69-,70-,71+,72+,73-,74-,75+,76+,77-,78-,79-,80-,81+/m1/s1
InChIKeyYVKMIXRIASVSEY-DYSOSZLASA-N
XLogP16.14
TPSA211.06 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds36
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001484.96
LogP ≤ 516.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate with MolForge

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Related Compounds

[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] acetate
CID 102371532
[(3S,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 11707941
[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-3-(1,3-dioxoisoindol-2-yl)-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 10102671
[(3R,4R,5R,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-3-azido-6-methyl-5-(phenylmethoxycarbonylamino)-4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 46201281
[(4R,5R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroacetate
CID 146030564
[(2R,3R,4S,5R,6R)-3,5-diazido-6-methyl-4-phenylmethoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 102078124
[(2R,3R,4S,5R,6R)-6-(azidomethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl] 2,2,2-trichloroethanimidate
CID 102456606
[(2R,3S,4R,5R)-4-acetyloxy-5-azido-2-(phenylmethoxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl] 4-oxopentanoate
CID 11006380
(2R,3R,4R,5S,6R)-3-azido-2-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 101090919
(1S,2R,3S,4S,5R,6S)-3-[(2R,3R,4R,5S,6R)-3-azido-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4,5,6-tris(phenylmethoxy)cyclohexane-1,2-diol
CID 11240319
methyl (3S,4R,6R)-5-acetyloxy-6-[(3S,5S)-2-(acetyloxymethyl)-5-azido-4-phenylmethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-3-yl]oxy-3-methyl-4-phenylmethoxyoxane-2-carboxylate
CID 91013915
[5-azido-3,4-dimethoxy-6-(2,2,2-trichloroethanimidoyl)oxyoxan-2-yl]methyl acetate;benzyl (2R,3S,6R)-3-[(2R,5S,6S)-4-acetyloxy-6-(acetyloxymethyl)-5-[(2R,4S,5S)-5-[(2R,4R,5S)-6-(acetyloxymethyl)-3-azido-4,5-dimethoxyoxan-2-yl]oxy-3,4-dimethoxy-6-phenylmethoxycarbonyloxan-2-yl]oxy-3-methyloxan-2-yl]oxy-4,5-dimethoxy-6-[(3R,4R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxyoxane-2-carboxylate
CID 161032977

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate (CID 146028881) is [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is [H]/N=C(/O[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](O[C@H]3O[C@H](COCc4ccccc4)[C@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@H]3OCc3ccccc3)[C@H]2OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])C(Cl)(Cl)Cl.
What is the InChIKey of [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
The InChIKey is YVKMIXRIASVSEY-DYSOSZLASA-N. The full InChI is InChI=1S/C83H85Cl3N4O15/c84-83(85,86)82(87)105-79-70(89-90-88)74(96-51-63-38-20-6-21-39-63)73(69(100-79)57-93-48-60-32-14-3-15-33-60)103-81-78(99-54-66-44-26-9-27-45-66)76(72(95-50-62-36-18-5-19-37-62)68(102-81)56-92-47-59-30-12-2-13-31-59)104-80-77(98-53-65-42-24-8-25-43-65)75(97-52-64-40-22-7-23-41-64)71(94-49-61-34-16-4-17-35-61)67(101-80)55-91-46-58-28-10-1-11-29-58/h1-45,67-81,87H,46-57H2/b87-82+/t67-,68+,69-,70-,71+,72+,73-,74-,75+,76+,77-,78-,79-,80-,81+/m1/s1.
What are the key properties of [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate?
[(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate has a molecular weight of 1484.96 g/mol, XLogP of 16.14, 36 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S,6R)-3-azido-5-[(2S,3R,4S,5S,6S)-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)oxan-2-yl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 146028881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).