Structure Database (LMSD)

Systematic Name
5β-Pregnane-17α,20α-diol-3,11-dione
Synonyms
  • 17alpha,20alpha-dihydroxy-5beta-Pregnane-3,11-dione
LM ID
LMST02030293
Status
Active
Exact Mass
Calculate m/z
348.23006
Formula
C21H32O4
Abbrev
ST 21:2;O4
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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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)
AIQJIFRTPJXLHN-BKNCWVDASA-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/h12-13,15-16,18,22,25H,4-11H2,1-3H3/t12-,13+,15-,16-,18+,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])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]

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

Reactions

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Reactions graph legend

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