Structure Database (LMSD)

Systematic Name
16β,17β-epoxy-12β-hydroxypregna-4,6-diene-3,20-dione
Synonyms
  • (12R, 16S, 17R)-16,17-epoxy-12-hydroxypregna-4,6- diene-3,20-dione
LM ID
LMST02030255
Status
Active
Exact Mass
Calculate m/z
342.18311
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)
UEKBPJOUDFFTMZ-BFOQGOHBSA-N
InChi (Click to copy)
InChI=1S/C21H26O4/c1-11(22)21-18(25-21)10-16-14-5-4-12-8-13(23)6-7-19(12,2)15(14)9-17(24)20(16,21)3/h4-5,8,14-18,24H,6-7,9-10H2,1-3H3/t14-,15+,16+,17-,18+,19+,20-,21+/m1/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])C[C@@H]5O[C@]5(C(C)=O)[C@@]4(C)[C@H](O)C[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nerium oleander (#63479)
Magnoliopsida (#3398)
Bioactive pregnanes from Nerium oleander.,
J Nat Prod, 2007
Pubmed ID: 17253842

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 5
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 334.66
Topological Polar Surface Area 66.90
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.46
Molar Refractivity 93.21

Admin

Created at
29th Apr 2022
Updated at
29th Apr 2022