3BETA-ACETOXY-16ALPHA-(2-METHOXY ETHOXY)-PREGN-5-EN-20-ONE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WQOMBXVQUKOYTF-SQLUACQTSA-N
Smiles COCCO[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C(=O)C)OC(=O)C
InChI
InChI=1S/C26H40O5/c1-16(27)24-23(30-13-12-29-5)15-22-20-7-6-18-14-19(31-17(2)28)8-10-25(18,3)21(20)9-11-26(22,24)4/h6,19-24H,7-15H2,1-5H3/t19-,20+,21-,22-,23+,24-,25-,26-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H40O5
Molecular Weight 432.59
AlogP 3.18
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 61.83
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - -37--10

Cross References

Resources Reference
ChEMBL CHEMBL2261488
PubChem 76326553
CONTENTS