methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C65H78Cl3N3O34 — CID 54756685

IUPACmethyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILES[H]/N=C(/O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@]2(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)CO[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC)O3)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C65H78Cl3N3O34/c1-30(72)71(31(2)73)49-43(95-35(6)77)25-63(61(85)88-12,104-54(49)50(97-37(8)79)44(87-11)26-90-32(3)74)93-29-47(82)70-48-42(94-34(5)76)24-64(62(86)89-13,103-53(48)51(98-38(9)80)45(96-36(7)78)27-91-33(4)75)105-55-52(99-39(10)81)46(28-92-57(83)40-20-16-14-17-21-40)100-59(102-60(69)65(66,67)68)56(55)101-58(84)41-22-18-15-19-23-41/h14-23,42-46,48-56,59,69H,24-29H2,1-13H3,(H,70,82)/b69-60+/t42-,43-,44+,45+,46+,48+,49+,50+,51+,52-,53+,54+,55-,56+,59-,63+,64-/m0/s1
InChIKeyPGOUKJTUNAMQTH-LIDCECIJSA-N
MW1551.68 g/mol
LogP1.86
Rot. Bonds30

About methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 54756685) has the molecular formula C65H78Cl3N3O34 and a molecular weight of 1551.68 g/mol. Its IUPAC name is methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
PubChem CID54756685
Molecular FormulaC65H78Cl3N3O34
Molecular Weight1551.68 g/mol
Exact Mass1549.35
IUPAC Namemethyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
SMILES[H]/N=C(/O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@]2(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)CO[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC)O3)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl
InChIInChI=1S/C65H78Cl3N3O34/c1-30(72)71(31(2)73)49-43(95-35(6)77)25-63(61(85)88-12,104-54(49)50(97-37(8)79)44(87-11)26-90-32(3)74)93-29-47(82)70-48-42(94-34(5)76)24-64(62(86)89-13,103-53(48)51(98-38(9)80)45(96-36(7)78)27-91-33(4)75)105-55-52(99-39(10)81)46(28-92-57(83)40-20-16-14-17-21-40)100-59(102-60(69)65(66,67)68)56(55)101-58(84)41-22-18-15-19-23-41/h14-23,42-46,48-56,59,69H,24-29H2,1-13H3,(H,70,82)/b69-60+/t42-,43-,44+,45+,46+,48+,49+,50+,51+,52-,53+,54+,55-,56+,59-,63+,64-/m0/s1
InChIKeyPGOUKJTUNAMQTH-LIDCECIJSA-N
XLogP1.86
TPSA470.54 Ų
H-Bond Donors2
H-Bond Acceptors35
Rotatable Bonds30
Heavy Atoms105
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001551.68
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1035

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'}

Analyze methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-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)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The IUPAC name of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 54756685) is methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is [H]/N=C(/O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H](O[C@]2(C(=O)OC)C[C@H](OC(C)=O)[C@@H](NC(=O)CO[C@]3(C(=O)OC)C[C@H](OC(C)=O)[C@@H](N(C(C)=O)C(C)=O)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC)O3)[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O2)[C@H]1OC(=O)c1ccccc1)C(Cl)(Cl)Cl.
What is the InChIKey of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
The InChIKey is PGOUKJTUNAMQTH-LIDCECIJSA-N. The full InChI is InChI=1S/C65H78Cl3N3O34/c1-30(72)71(31(2)73)49-43(95-35(6)77)25-63(61(85)88-12,104-54(49)50(97-37(8)79)44(87-11)26-90-32(3)74)93-29-47(82)70-48-42(94-34(5)76)24-64(62(86)89-13,103-53(48)51(98-38(9)80)45(96-36(7)78)27-91-33(4)75)105-55-52(99-39(10)81)46(28-92-57(83)40-20-16-14-17-21-40)100-59(102-60(69)65(66,67)68)56(55)101-58(84)41-22-18-15-19-23-41/h14-23,42-46,48-56,59,69H,24-29H2,1-13H3,(H,70,82)/b69-60+/t42-,43-,44+,45+,46+,48+,49+,50+,51+,52-,53+,54+,55-,56+,59-,63+,64-/m0/s1.
What are the key properties of methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?
methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 1551.68 g/mol, XLogP of 1.86, 30 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S,5R,6R)-4-acetyloxy-2-[(2R,3S,4S,5R,6S)-3-acetyloxy-5-benzoyloxy-2-(benzoyloxymethyl)-6-(2,2,2-trichloroethanimidoyl)oxyoxan-4-yl]oxy-5-[[2-[(2R,4S,5R,6R)-4-acetyloxy-5-(diacetylamino)-6-[(1S,2R)-1,3-diacetyloxy-2-methoxypropyl]-2-methoxycarbonyloxan-2-yl]oxyacetyl]amino]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 54756685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).