Structure Database (LMSD)

Systematic Name
5β-Pregnane-3α,17α-diol-11,20-dione
Synonyms
  • 3alpha,17alpha-dihydroxy-5beta-Pregnane-11,20-dione
LM ID
LMST02030292
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

Classification

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

Reactions

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Reactions graph legend

String Representations

InChiKey (Click to copy)
AYEXSTRNLGYBSQ-YOBHSKELSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/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/h13-16,18,23,25H,4-11H2,1-3H3/t13-,14-,15+,16+,18-,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@@](O)(C(=O)C)CC[C@@]21[H]

Other Databases

KEGG ID
C14598
CHEBI ID
34354
PubChem CID
101817

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 352.30
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.46
Molar Refractivity 94.78

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