Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030151
Common Name17,20-dihydroxypregn-4-en-3-one
Systematic Name17,20-dihydroxypregn-4-en-3-one
Synonyms-
Exact Mass
332.2351 (neutral)    Calculate m/z:
FormulaC21H32O3
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID5459859
CHEBI ID36726
InChIKeyMASCESDECGBIBB-JAKCRWNRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-
10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s
1
SMILESC1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4(C(C)O)O)[C@]13[H])CCC(=O
)C=2
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms24Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
343.51Topological Polar
Surface Area
57.53Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
3
 logP4.20Molar
Refractivity
94.36