9BETA,11BETA-EPOXY-17,21-DIHYDROXY-16BETA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 17,21-DI(ACETATE)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20241216

Structure

InChI Key WEQDHZQBKWZVKB-SQOVUSLMSA-N
Smiles C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]33O[C@H]3C[C@]2(C)[C@@]1(OC(C)=O)C(=O)COC(C)=O
InChI
InChI=1S/C26H32O7/c1-14-10-20-19-7-6-17-11-18(29)8-9-23(17,4)26(19)22(33-26)12-24(20,5)25(14,32-16(3)28)21(30)13-31-15(2)27/h8-9,11,14,19-20,22H,6-7,10,12-13H2,1-5H3/t14-,19-,20-,22-,23-,24-,25-,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32O7
Molecular Weight 456.21
AlogP 3.11
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 4.0
Polar Surface Area 99.27
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 94237-35-1
NORMAN SUSDAT
PubChem 71300503
ChemSpider 21167296.0
CONTENTS