Structure Database (LMSD)

Common Name
Neridienone B
Systematic Name
20S,21-dihydroxypregna-4,6-diene-3,12-dione
Synonyms
LM ID
LMST02030261
Status
Active
Exact Mass
Calculate m/z
344.19876
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)
NCBLKWGLSQARQJ-BJSXQCTJSA-N
InChi (Click to copy)
InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1
SMILES (Click to copy)
C1CC(=O)C=C2C=C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](O)CO)[C@@]4(C)C(=O)C[C@]3([H])[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nerium oleander (#63479)
Magnoliopsida (#3398)
Pregnanes in the root bark of Nerium odorum,
Phytochemistry, 1976

Other Databases

PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings
Rotatable Bonds 2
Van der Waals Molecular Volume 347.02
Topological Polar Surface Area 74.60
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 4
logP 3.01
Molar Refractivity 94.59

Admin

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