Structure Database (LMSD)

O OH O H H H H HO
Systematic Name
3a,21-Dihydroxy-5b-pregnane-11,20-dione
Synonyms
LM ID
LMST02030199
Formula
C21H32O4
Exact Mass
Calculate m/z
348.23006
Sum Composition
ST 21:2;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)
XWYBFXIUISNTQG-XPYNSANSSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12-16,19,22-23H,3-11H2,1-2H3/t12-,13-,14+,15+,16?,19-,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)C(C(CO)=O)CC[C@@]21[H]

References

Other Databases

HMDB ID
HMDB0006755
CHEBI ID
175452
PubChem CID
44263347

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 352.30
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.32
Molar Refractivity 94.71

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Created at
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Updated at
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