Structure database (LMSD)

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LM IDLMST02030173
Common Name3β-hydroxy-5α-pregnan-20-one
Systematic Name3β-hydroxy-5α-pregnan-20-one
Synonyms(3β,5α)-3-hydroxypregnan-20-one; 3β-hydroxy-5α-pregnane-20-one; 5α-pregnan-
3β-ol-20-one; allopregnan-3β-ol-20-one
Exact Mass
318.2559 (neutral)    Calculate m/z:
FormulaC21H34O2
CategorySterol Lipids [ST]
Main ClassSteroids [ST02]
Sub ClassC21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]
AbbrevST 21:1;O2
PubChem CID92787
KEGG IDC15484
HMDB IDHMDB0001455
CHEBI ID11909
SWISSLIPIDS IDSLM:000485663
CAYMAN ID32708
InChIKeyAURFZBICLPNKBZ-FZCSVUEKSA-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+/m0/s1
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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]
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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