Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01130001
Common NameBufalin
Systematic Name3β,14β-dihydroxy-5β-bufa-20,22-dienolide
Synonyms-
Exact Mass
386.2457 (neutral)    Calculate m/z:
FormulaC24H34O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassBufanolides and derivatives [ST0113]
PubChem CID9547215
CAYMAN ID15725
InChIKeyQEEBRPGZBVVINN-BMPKRDENSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C24H34O4/c1-22-10-7-17(25)13-16(22)4-5-20-19(22)8-11-23(2)18(9-12-24(20
,23)27)15-3-6-21(26)28-14-15/h3,6,14,16-20,25,27H,4-5,7-13H2,1-2H3/t16-,17+,18-,
19+,20-,22+,23-,24+/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5=COC(=O)C=C5)CC[C@]4(O)[C@]3([H])CC[
C@]2([H])C[C@@H](O)C1
MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms28Rings5Aromatic Rings1Rotatable Bonds1
 van der Waals
Molecular Volume
378.30Topological Polar
Surface Area
70.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP5.71Molar
Refractivity
108.04