Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030251
Common NameBathoristerone
Systematic Name2β,3β,6,20R, 22R,25-hexahydroxy-pregn-5,8(9),14-trien-7-one
Synonyms-
Exact Mass
360.1937 (neutral)    Calculate m/z:
FormulaC21H28O5
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
AbbrevST 21:4;O5
PubChem CID-
InChIKeyMDKHMIPDOCCOFX-RVJNAMBUSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H28O5/c1-10(22)11-4-5-12-17-13(6-7-20(11,12)2)21(3)9-16(24)15(23)8-14(21)18(25)19(17)26/h5,10-11,15-16,22-25H,4,6-9H2,1-3H3/t10-,11+,15+,16-,20+,21+/m0/s1
Click to highlight InChI
SMILES
C1[C@H](O)[C@H](O)CC2=C(O)C(=O)C3C4=CC[C@]([H])([C@H](C)O)[C@@]4(C)CCC=3[C@@]12C
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms26Rings4Aromatic RingsRotatable Bonds1
 van der Waals
Molecular Volume
355.81Topological Polar
Surface Area
97.99Hydrogen
Bond Donors
4Hydrogen
Bond Acceptors
5
 logP3.19Molar
Refractivity
97.79