Structure Database (LMSD)

O OH H H H OH O
Systematic Name
4-Pregnene-17α,20α-diol-3,11-dione
Synonyms
  • 17alpha,20alpha-dihydroxy-4-pregnene-3,11-dione
LM ID
LMST02030294
Formula
C21H30O4
Exact Mass
Calculate m/z
346.21441
Sum Composition
ST 21:3;O4
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)
GEVWLWBRCPGHPV-BDFCOIRRSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,12,15-16,18,22,25H,4-9,11H2,1-3H3/t12-,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)[C@@](O)([C@H](C)O)CC[C@@]21[H]

References

Other Databases

PubChem CID
162944268

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 349.66
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.38
Molar Refractivity 94.75

Reactions

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Reactions graph legend

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Created at
25th Aug 2022
Updated at
25th Aug 2022