Structure Database (LMSD)

Common Name
3-hydroxypregnan-20-one
Systematic Name
3-hydroxypregnan-20-one
Synonyms
LM ID
LMST02030155
Formula
C21H34O2
Exact Mass
Calculate m/z
318.25588
Sum Composition
ST 21:1;O2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

String Representations

InChiKey (Click to copy)
AURFZBICLPNKBZ-SRJHXTLLSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1CC2[C@]([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4(C(=O)C)[H])[C@]13[H])(C)CCC(O)C2

Other Databases

CHEBI ID
50168
PubChem CID
104881

Calculated Physicochemical Properties

Heavy Atoms 23
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 337.36
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 4.88
Molar Refractivity 92.42

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Updated at
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