Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030188
Common Name-
Systematic Name11b,21-Dihydroxy-5b-pregnane-3,20-dione
Synonyms-
Exact Mass
348.2301 (neutral)    Calculate m/z:
FormulaC21H32O4
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID44263339
HMDB IDHMDB0006757
SWISSLIPIDS IDSLM:000485682
InChIKeyCTTOFMJLOGMZRN-MGXYISIMSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)1
0-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14+,15+,16?,17+,19-,20+,2
1+/m1/s1
SMILES[C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)C(C(=O)CO)C
C[C@@]21[H]
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms25Rings4Aromatic Rings0Rotatable Bonds2
 van der Waals
Molecular Volume
352.30Topological Polar
Surface Area
74.60Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
4
 logP3.32Molar
Refractivity
94.71