Structure Database (LMSD)

Common Name
20-hydroxypregn-4-en-3-one
Systematic Name
20-hydroxypregn-4-en-3-one
Synonyms
  • 20-dihydroprogesterone
  • 20-hydroxy-4-pregnen-3-one
LM ID
LMST02030152
Formula
C21H32O2
Exact Mass
Calculate m/z
316.24023
Sum Composition
ST 21:2;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
RWBRUCCWZPSBFC-HWSYHKBZSA-N
InChi (Click to copy)
InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12-13,16-19,22H,4-11H2,1-3H3/t13?,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4(C(C)O)[H])[C@]13[H])CCC(=O)C=2

References

Other Databases

KEGG ID
C03965
CHEBI ID
36728
PubChem CID
161109

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 334.72
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.80
Molar Refractivity 92.39

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Created at
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Updated at
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