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
Active
3D model of diginatigenin
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
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
References
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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