Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02020063
Common Name-
Systematic Name3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate
Synonyms-
Exact Mass
348.1573 (neutral)    Calculate m/z:
FormulaC19H24O6
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC19 steroids (androgens) and derivatives [ST0202]
PubChem CID5280742
KEGG IDC04844
InChIKeyHRJXKKSJPNWKCP-OKISYMSLSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C19H24O6/c1-11(3-6-16(22)18(24)25)14(20)7-4-12-13-5-8-17(23)19(13,2)10-
9-15(12)21/h3,6,12-13,22H,4-5,7-10H2,1-2H3,(H,24,25)/b11-3-,16-6-/t12-,13-,19-/m
0/s1
SMILES[C@]12(CCC([C@@]1(C)CCC([C@@]2([H])CCC(=O)/C(/C)=C\C=C(\C(=O)O)/O)=O)=O)[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings2Aromatic Rings0Rotatable Bonds6
 van der Waals
Molecular Volume
349.44Topological Polar
Surface Area
108.74Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
6
 logP2.77Molar
Refractivity
89.91