Structure Database (LMSD)
Common Name
diginatigenin
Systematic Name
3β,12β,14,16β-tetrahydroxy-5β-card-20(22)-enolide
Synonyms
LM ID
LMST01120002
Formula
Exact Mass
Calculate m/z
406.23554
Sum Composition
Status
Curated
3D model of diginatigenin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
DICIZKAHXOVVHI-BOYBCVSISA-N
InChi (Click to copy)
InChI=1S/C23H34O6/c1-21-6-5-14(24)8-13(21)3-4-15-16(21)9-18(26)22(2)20(12-7-19(27)29-11-12)17(25)10-23(15,22)28/h7,13-18,20,24-26,28H,3-6,8-11H2,1-2H3/t13-,14+,15-,16+,17+,18-,20+,21+,22-,23+/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)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
5
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
392.12
Topological Polar Surface Area
109.29
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
2.98
Molar Refractivity
107.04
Admin
Created at
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Updated at
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