Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST01120001
Common NameDigitoxigenin (W)
Systematic Name3-β,14β-dihydroxy-5-β-card-20(22)-enolide
Synonyms-
Exact Mass
374.2457 (neutral)    Calculate m/z:
FormulaC23H34O4
CategorySterol Lipids [ST]
Main ClassSterols [ST01]
Sub ClassCardanolides and derivatives [ST0112]
PubChem CID4369270
CHEBI ID42219
CAYMAN ID18229
InChIKeyXZTUSOXSLKTKJQ-CESUGQOBSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,2
2)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,1
9-,21+,22-,23+/m1/s1
SMILESC1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])(C5COC(=O)C=5)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 Atoms27Rings5Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
374.54Topological Polar
Surface Area
68.83Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP4.46Molar
Refractivity
103.24