Structure database (LMSD)

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LM IDLMST02030206
Common NamePregn-5-ene-3β,20β-diol
Systematic NamePregn-5-en-3β,20R-diol
Synonyms-
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 CID101898
CHEBI ID166782
InChIKeyQAAQQTDJEXMIMF-NFJVIFTASA-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/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,15+,16+,17-,18+,19+,20+,21-/m1/s1
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SMILES
C1C[C@H](O)CC2=CC[C@]3([H])[C@@]([H])([C@]21C)CC[C@]1(C)[C@@]([H])([C@](O)(C)[H])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
40.46Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
2
 logP4.88Molar
Refractivity
93.90