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
3D model of Digoxigenin
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)
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
References
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
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Created at
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Updated at
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