Structure Database (LMSD)

Common Name
(20S)-17,20-dihydroxypregn-4-en-3-one
Systematic Name
(20S)-17,20-dihydroxypregn-4-en-3-one
Synonyms
  • 17alpha,20alpha-Dihydroxypregn-4-en-3-one
  • 17alpha,20alpha-dihydroxypregn-4-en-3-one
LM ID
LMST02030183
Formula
C21H32O3
Exact Mass
Calculate m/z
332.235145
Sum Composition
ST 21:2;O3
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]

String Representations

InChiKey (Click to copy)
MASCESDECGBIBB-HNXXTFFGSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13-,16+,17-,18-,19-,20-,21-/m0/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4([C@H](C)O)O)[C@]13[H])CCC(=O)C=2

Other Databases

KEGG ID
C04518
HMDB ID
HMDB0011653
CHEBI ID
16418
PubChem CID
440368

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 343.51
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.20
Molar Refractivity 94.36

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Created at
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Updated at
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