Structure Database (LMSD)
Common Name
Digitogenin
Systematic Name
(25R)-5α-spirostan-2α,3β,15β-triol
Synonyms
- Digitogenin
LM ID
LMST01080004
Formula
Exact Mass
Calculate m/z
448.318875
Sum Composition
Status
Active
3D model of Digitogenin
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)
COVOPPXLDJVUSC-JPYPKGSXSA-N
InChi (Click to copy)
InChI=1S/C27H44O5/c1-14-7-10-27(31-13-14)15(2)21-24(32-27)23(30)22-17-6-5-16-11-19(28)20(29)12-26(16,4)18(17)8-9-25(21,22)3/h14-24,28-30H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@@H]([C@]6(O[C@H]5[C@@H](O)[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)[C@@H]1O)CC[C@@H](C)CO6)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
6
Aromatic Rings
0
Rotatable Bonds
0
Van der Waals Molecular Volume
445.45
Topological Polar Surface Area
83.29
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.45
Molar Refractivity
123.55
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Created at
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Updated at
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