Structure Database (LMSD)

OH O O H H H OH HO H
Common Name
gitoxigenin
Systematic Name
3β,14,16β-trihydroxy-5β-card-20(22)-enolide
Synonyms
  • 16beta-Hydroxydigitoxigenin
LM ID
LMST01120003
Formula
C23H34O5
Exact Mass
Calculate m/z
390.240625
Sum Composition
ST 23:3;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cardanolides and derivatives [ST0112]

String Representations

InChiKey (Click to copy)
PVAMXWLZJKTXFW-VQMOFDJESA-N
InChi (Click to copy)
InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-16(21)6-8-22(2)20(13-9-19(26)28-12-13)18(25)11-23(17,22)27/h9,14-18,20,24-25,27H,3-8,10-12H2,1-2H3/t14-,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])CC[C@]2(C)[C@@]([H])(C4COC(=O)C=4)[C@@H](O)C[C@]32O)C[C@@H](O)C1

References

Other Databases

CHEBI ID
38105
PubChem CID
348482

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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