Structure Database (LMSD)

Common Name
Pregn-5-ene-3beta,20alpha-diol
Systematic Name
Pregn-5-en-3β,20S-diol
Synonyms
  • delta5-pregnenediol
LM ID
LMST02030205
Status
Active
Exact Mass
Calculate m/z
318.25588
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)
QAAQQTDJEXMIMF-YZXCLFAISA-N
InChi (Click to copy)
InChI=1S/C21H34O2/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/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15-,16-,17+,18-,19-,20-,21+/m0/s1
SMILES (Click to copy)
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@]([H])(C)O)CC[C@]13[H]

References

Reference
Considerations of d5-pregnenediol formation in ovarian tissue
L. M. Anderson and F.Ungar
Steroids 25(1) 1975, 63-72

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Rattus norvegicus (#10116)
Mammalia (#40674)
Considerations of delta 5-pregnenediol formation in ovarian tissue,
Steroids, 1975
Pubmed ID: 1167431

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 337.36
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 4.88
Molar Refractivity 93.90

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Updated at
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