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2D Structure

Digitonin


  • SKU Code: CH141150
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Chemical Name - Digitonin
Mol Weight - 1229.32
Smiles - C[C@@H]([C@@H]([C@H]([C@H]1O)O2)[C@@](C)(CC3)[C@@H]1[C@H](CC1)[C@H]3[C@@](C)(C[C@H]3O)[C@@H]1C[C@H]3O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1O[C@@H]([C@@H]([C@H]1O[C@@H]([C@@H]([C@H]3O)O)OC[C@H]3O)O[
Property Name Property Value
Mol NameDigitonin
Molweight1229.32
Monoisotopic Mass1228.57244
Clogp-5.3018
Clogs-3.674
H Acceptors29
H Donors17
Total Surface Area803.36
Relative Psa0.42658
Polar Surface Area454.67
Druglikeness-15.218
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Shape Index0.38824
Molecular Flexibility0.2571
Molecular Complexity1.1405
Fragments1
Non H Atoms85
Non Ch Atoms29
Electronegative Atoms29
Stereo Centers38
Rotatable Bonds14
Rings Closures11
Small Rings11
Sp3 Atoms85
SmilesC[C@@H]([C@@H]([C@H]([C@H]1O)O2)[C@@](C)(CC3)[C@@H]1[C@H](CC1)[C@H]3[C@@](C)(C[C@H]3O)[C@@H]1C[C@H]3O[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@@H]1O[C@@H]([C@@H]([C@H]1O[C@@H]([C@@H]([C@H]3O)O)OC[C@H]3O)O[
InChIKeyInChI=1S/C56H92O29/c1-19-7-10-56(75-17-19)20(2)31-45(85-56)37(67)32-22-6-5-21-11-26(24(61)12-55(21,4)23(22)8-9-54(31,32)3)76-50-42(72)39(69)44(30(16-60)80-50)81-53-48(47(36(66)29(15-59)79-53)83-49-40(
InChIUVYVLBIGDKGWPX-ISJCWBGQSA-N

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