Structure Database (LMSD)

Common Name
5beta-pregnane-3,20-dione
Systematic Name
5β-pregnane-3,20-dione
Synonyms
  • (5BETA)-PREGNANE-3,20-DIONE
  • 3,20-pregnanedione
  • 5beta-Pregnane-3,20-dione
  • 5beta-dihydroprogesterone
  • 5beta-pregnan-3,20-dione
LM ID
LMST02030146
Status
Active
Exact Mass
Calculate m/z
316.24023
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
XMRPGKVKISIQBV-XWOJZHJZSA-N
InChi (Click to copy)
InChI=1S/C21H32O2/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/h14,16-19H,4-12H2,1-3H3/t14-,16+,17-,18+,19+,20+,21-/m1/s1
SMILES (Click to copy)
C1C[C@]2(C)[C@@H](C(=O)C)CC[C@@]2([H])[C@]2([H])CC[C@]3([H])CC(CC[C@]3(C)[C@]21[H])=O

References

Other Databases

Wikipedia
KEGG ID
CHEBI ID
PubChem CID
SwissLipids ID
Cayman ID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 334.72
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.80
Molar Refractivity 90.91

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Created at
-
Updated at
9th Jun 2022