DIGITONIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII KOO5CM684H
EPA CompTox DTXSID1025065

Structure

InChI Key UVYVLBIGDKGWPX-XJVHMSFUSA-N
Smiles C[C@H]1[C@H]2[C@@H](O[C@@]31CCC(C)CO3)[C@@H](O)[C@H]1[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6
InChI
InChI=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(70)33(63)25(62)18-74-49)84-52-43(73)46(35(65)28(14-58)78-52)82-51-41(71)38(68)34(64)27(13-57)77-51/h19-53,57-73H,5-18H2,1-4H3/t19-,20-,21-,22+,23-,24+,25+,26-,27+,28-,29+,30+,31-,32+,33-,34-,35-,36-,37-,38+,39-,40+,41+,42+,43-,44-,45+,46-,47+,48+,49-,50+,51-,52+,53-,54+,55-,56+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C56H92O29
Molecular Weight 1228.57
AlogP -6.5
Hydrogen Bond Acceptor 29.0
Hydrogen Bond Donor 17.0
Number of Rotational Bond 14.0
Polar Surface Area 454.67
Heavy Atoms 85.0

Cross References

Resources Reference
CAS NUMBER 11024-24-1
NORMAN SUSDAT
FDA SRS KOO5CM684H
PubChem 6537502
ChemSpider 23753.0
CONTENTS