11-ß-HYDROXYPREGN-4-ENE-3,20-DIONE

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key BFZHCUBIASXHPK-ATWVFEABSA-N
Smiles CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C
InChI
InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-19,24H,4-9,11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H30O3
Molecular Weight 330.22
AlogP 3.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 54.37
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 600-57-7
NORMAN SUSDAT
CONTENTS