Structure Database (LMSD)

Common Name
3beta,15beta,17alpha-Trihydroxy-pregnenone
Systematic Name
3β,15β,17α-Trihydroxy-pregn-5-en-20-one
Synonyms
  • 3b,15b,17a-Trihydroxy-Pregnenone
LM ID
LMST02030140
Status
Active
Exact Mass
Calculate m/z
348.23006
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)
VWUZUCWRCBMJNW-YZUCACDQSA-N
InChi (Click to copy)
InChI=1S/C21H32O4/c1-12(22)21(25)11-17(24)18-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(18,21)3/h4,14-18,23-25H,5-11H2,1-3H3/t14-,15+,16-,17+,18+,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)C)C[C@@H](O)[C@@]4([H])[C@]3([H])CC=2)CC1

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
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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