Structure Database (LMSD)

Common Name
3beta,17alpha,21-Trihydroxy-pregnenone
Systematic Name
3β,17α,21-Trihydroxy-pregn-5-en-20-one
Synonyms
  • 3b,17a,21-Trihydroxy-Pregnenone
LM ID
LMST02030141
Formula
Exact Mass
Calculate m/z
348.23006
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
JNHJGXQUDOYJAK-IYRCEVNGSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
SMILES (Click to copy)
[C@@H]1(O)CC2[C@@](C)([C@@]3([H])CC[C@]4(C)[C@@](O)(C(=O)CO)CC[C@@]4([H])[C@]3([H])CC=2)CC1

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 352.30
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 3.46
Molar Refractivity 96.27

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Created at
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Updated at
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