Structure Database (LMSD)

Common Name
diginatin
Systematic Name
3β-[2,6-dideoxy-β-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-β-D-ribo-hexopyranosyloxy]-12β,14,16β-trihydroxy-5β-card-20(22)-enolide
Synonyms
  • Diginatigenin 3-O-tridigitoxoside
  • Diginatin
LM ID
LMST01120012
Status
Active
Exact Mass
Calculate m/z
796.424525
Formula


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
AASCKLXRKILUGL-KDVLELMDSA-N
InChi (Click to copy)
InChI=1S/C41H64O15/c1-18-36(48)26(42)13-33(51-18)55-38-20(3)53-34(15-28(38)44)56-37-19(2)52-32(14-27(37)43)54-23-8-9-39(4)22(11-23)6-7-24-25(39)12-30(46)40(5)35(21-10-31(47)50-17-21)29(45)16-41(24,40)49/h10,18-20,22-30,32-38,42-46,48-49H,6-9,11-17H2,1-5H3/t18-,19-,20-,22-,23+,24-,25+,26+,27+,28+,29+,30-,32+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
SMILES (Click to copy)
C1[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@@]2(C)[C@]3(O)C[C@H](O)[C@]2([H])C2=CC(=O)OC2)C[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@H](O)[C@H](O[C@@H]4O[C@H](C)[C@@H](O)[C@@H](O)C4)[C@@H](C)O3)[C@@H](O)C2)C1

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 56
Rings 8
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 745.55
Topological Polar Surface Area 231.57
Hydrogen Bond Donors 7
Hydrogen Bond Acceptors 15
logP 6.06
Molar Refractivity 202.68

Admin

Created at
-
Updated at
-