(20S)-20-HYDROXYPREGN-4-EN-3-ONE

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

Structure

InChI Key RWBRUCCWZPSBFC-RXRZZTMXSA-N
Smiles C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChI
InChI=1/C21H32O2/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/h12-13,16-19,22H,4-11H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H32O2
Molecular Weight 316.24
AlogP 4.52
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.3
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 145-14-2
NORMAN SUSDAT
CONTENTS