Structure Database (LMSD)

Systematic Name
21-Hydroxy-5b-pregnane-3,11,20-trione
Synonyms
LM ID
LMST02030196
Formula
Exact Mass
Calculate m/z
346.21441
Sum Composition
Status
Active

Main

Classification

String Representations

InChiKey (Click to copy)
ZDUVZJUTJOBJHS-HNEBDTNWSA-N
InChi (Click to copy)
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-16,19,22H,3-11H2,1-2H3/t12-,14+,15+,16?,19-,20+,21+/m1/s1
SMILES (Click to copy)
[C@@]12([H])CC[C@]3([H])CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)C(C(=O)CO)CC[C@@]21[H]

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 25
Rings 4
Aromatic Rings 0
Rotatable Bonds 2
Van der Waals Molecular Volume 349.66
Topological Polar Surface Area 71.44
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 4
logP 3.24
Molar Refractivity 93.20

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Created at
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Updated at
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