Structure Database (LMSD)

O OH O H H H
Common Name
12alpha-hydroxyprogesterone
Systematic Name
12α-hydroxypregn-4-ene-3,20-dione
Synonyms
  • (12alpha)-12-hydroxypregn-4-ene-3,20-dione
  • 12alpha-Hydroxy-4-pregnene-3,20-dione
  • 12alpha-Hydroxyprogesterone
LM ID
LMST02030148
Formula
C21H30O3
Exact Mass
Calculate m/z
330.219495
Sum Composition
ST 21:3;O3
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)
GBYPMNXBNFQGAV-GCOKGBOCSA-N
InChi (Click to copy)
InChI=1S/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]3([H])C[C@H](O)[C@@]4([C@H](CC[C@@]4([H])[C@]13[H])C(=O)C)C)CCC(=O)C=2

References

Other Databases

KEGG ID
C14654
CHEBI ID
34153
PubChem CID
152266

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 340.87
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 3.98
Molar Refractivity 92.78

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Created at
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Updated at
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