Structure Database (LMSD)

Systematic Name
(17S)-4,6-pregnadiene-3,12,20-trione.
Synonyms
LM ID
LMST02030257
Status
Active
Exact Mass
Calculate m/z
326.188195
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)
YHAGVBKKEWBGHJ-XRFJLBFOSA-N
InChi (Click to copy)
InChI=1S/C21H26O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)18(15)11-19(24)21(16,17)3/h4-5,10,15-18H,6-9,11H2,1-3H3/t15-,16+,17-,18-,20-,21+/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@@](C(C)=O)([H])[C@@]4(C)C(=O)C[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Strophanthus divaricatus (#62092)
Magnoliopsida (#3398)
Pregnane steroids from the twigs and leaves of Strophanthus divaricatus and their cytotoxic activities,
Tetrahedron Letts, 2022

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings
Rotatable Bonds 1
Van der Waals Molecular Volume 335.59
Topological Polar Surface Area 51.21
Hydrogen Bond Donors
Hydrogen Bond Acceptors 3
logP 3.68
Molar Refractivity 91.18

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