Structure Database (LMSD)

Common Name
Algestone
Systematic Name
16α,17-dihydroxypregn-4-ene-3,20-dione
Synonyms
  • Alphasone
  • 16 alpha,17 alpha-dihydroxyprogesterone
LM ID
LMST02030171
Formula
C21H30O4
Exact Mass
Calculate m/z
346.21441
Sum Composition
ST 21:3;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]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Biological activities of 16 alpha, 17 alpha dihydroxyprogesterone derivatives.,
Proc Soc Exp Biol Med, 1961
Pubmed ID: 13761080

String Representations

InChiKey (Click to copy)
CXDWHYOBSJTRJU-SRWWVFQWSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
SMILES (Click to copy)
C1CC2[C@]([C@]3([H])[C@]1([H])[C@@]1([H])[C@@](C)([C@](C(=O)C)(O)[C@H](O)C1)CC3)(C)CCC(=O)C=2

Other Databases

Wikipedia
algestone
KEGG ID
C06391
CHEBI ID
763
PubChem CID
11687

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 349.66
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.38
Molar Refractivity 94.75

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Created at
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Updated at
20th Mar 2024