Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMST02030175
Common Name3α-hydroxy-5β-pregnan-20-one
Systematic Name3α-hydroxy-5β-pregnan-20-one
Synonyms(3α,5β)-3-hydroxypregnan-20-one; 3α-Hydroxy-5β-pregnane-20-one; pregnan-3α-
ol-20-one; pregnanolone
Exact Mass
318.2559 (neutral)    Calculate m/z:
FormulaC21H34O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
PubChem CID31402
KEGG IDC05480
HMDB IDHMDB0062782
CHEBI ID1712
InChIKeyAURFZBICLPNKBZ-YZRLXODZSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15-,16+,17-,18+,19+,20+,21-/m1/s1
Click to highlight InChI
SMILES
C1C[C@@H](O)C[C@@]2([H])CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])(C(=O)C)CC[C@]13[H]
Click to highlight SMILES
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms23Rings4Aromatic Rings0Rotatable Bonds1
 van der Waals
Molecular Volume
337.36Topological Polar
Surface Area
37.30Hydrogen
Bond Donors
1Hydrogen
Bond Acceptors
2
 logP4.88Molar
Refractivity
92.42