Structure Database (LMSD)
Common Name
Digoxigenin
Systematic Name
3β,12β,14-trihydroxy-5β-card-20(22)-enolide
Synonyms
LM ID
LMST01120008
Formula
Exact Mass
Calculate m/z
390.240625
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Digoxigenin
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)
SHIBSTMRCDJXLN-KCZCNTNESA-N
InChi (Click to copy)
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,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)CC[C@]2([H])C2=CC(=O)OC2)C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
5
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
383.33
Topological Polar Surface Area
89.06
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
3.72
Molar Refractivity
105.14
Admin
Created at
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Updated at
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