3ß,17,21-TRIHYDROXY-5ß-PREGNAN-20-ONE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key UPTAPIKFKZGAGM-FOVYBZIDSA-N
Smiles C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO
InChI
InChI=1/C21H34O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h13-17,22-23,25H,3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H34O4
Molecular Weight 350.25
AlogP 2.68
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 77.76
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 601-03-6
NORMAN SUSDAT
CONTENTS