Structure Database (LMSD)

Common Name
16,17-didehydroprogesterone
Systematic Name
pregna-4,16-diene-3,20-dione
Synonyms
  • 16,17-Didehydroprogesterone
  • 16-Dehydroprogesterone
  • 3,20-dioxopregna-4,16-diene
  • Delta(4,16)-pregnadiene-3,20-dione
LM ID
LMST02030163
Formula
C21H28O2
Exact Mass
Calculate m/z
312.20893
Sum Composition
ST 21:4;O2
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)
VRRHHTISESGZFN-RKFFNLMFSA-N
InChi (Click to copy)
InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C(=CC[C@@]4([H])[C@]13[H])C(=O)C)C)CCC(=O)C=2

Other Databases

KEGG ID
C03207
HMDB ID
HMDB0000995
CHEBI ID
18204
PubChem CID
101964

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 329.44
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.64
Molar Refractivity 90.86

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Created at
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Updated at
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