Structure Database (LMSD)

Common Name
17,20-dihydroxypregn-4-en-3-one
Systematic Name
17,20-dihydroxypregn-4-en-3-one
Synonyms
LM ID
LMST02030151
Status
Active
Exact Mass
Calculate m/z
332.235145
Formula
C21H32O3
Abbrev
ST 21:2;O3
Show lipids differing only in stereochemistry/bond geometry
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MDLMOL SDF CSV TSV
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Main

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)
MASCESDECGBIBB-JAKCRWNRSA-N
InChi (Click to copy)
InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12-13,16-18,22,24H,4-11H2,1-3H3/t13?,16-,17+,18+,19+,20+,21+/m1/s1
SMILES (Click to copy)
C1CC2[C@@](C)([C@@]3([H])CC[C@@]4(C)[C@@]([H])(CC[C@@]4(C(C)O)O)[C@]13[H])CCC(=O)C=2

References

Other Databases

CHEBI ID
36726
PubChem CID
5459859

Calculated Physicochemical Properties

Heavy Atoms 24
Rings 4
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 343.51
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 4.20
Molar Refractivity 94.36

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Created at
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Updated at
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