Structure Database (LMSD)
Common Name
Digitoxigenin
Systematic Name
3-β,14β-dihydroxy-5-β-card-20(22)-enolide
Synonyms
LM ID
LMST01120001
Formula
Exact Mass
Calculate m/z
374.24571
Sum Composition
Status
Active
3D model of Digitoxigenin
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)
XZTUSOXSLKTKJQ-CESUGQOBSA-N
InChi (Click to copy)
InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5COC(=O)C=5)CC[C@]4(O)[C@]3([H])CC[C@]2([H])C[C@@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
5
Aromatic Rings
0
Rotatable Bonds
1
Van der Waals Molecular Volume
374.54
Topological Polar Surface Area
68.83
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
4
logP
4.46
Molar Refractivity
103.24
Admin
Created at
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Updated at
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