Structure Database (LMSD)

Systematic Name
5β-Pregnane-17α-ol-3,11,20-trione
Synonyms
  • 17alpha-hydroxy-5beta-Pregnane-3,11,20-trione
LM ID
LMST02030291
Status
Active
Exact Mass
Calculate m/z
346.21441
Formula
C21H30O4
Abbrev
ST 21:3;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)
QFXXVTGREOEPLZ-QHDBMQRRSA-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/h13,15-16,18,25H,4-11H2,1-3H3/t13-,15+,16+,18-,19+,20+,21+/m1/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(=O)C)CC[C@@]21[H]

References

Other Databases

PubChem CID
225753

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 349.66
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.38
Molar Refractivity 93.27

Reactions

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Reactions graph legend

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