3'H-CYCLOPROP[15,16]ANDROST-15-EN-17-ONE, 7-BROMO-3-(2,2-DIMETHYL-1-OXOPROPOXY)-5,6-EPOXYDIHYDRO-, (3ß,5ß,6ß,7A,15A,16A)-

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

Structure

InChI Key NJOBSSPFBRMYST-DNLFMSLGSA-N
Smiles CC(C)(C)C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]([C@@H]5C[C@@H]5C4=O)[C@@H]3[C@H](Br)[C@H]3O[C@@]23C1
InChI
InChI=1S/C25H35BrO4/c1-22(2,3)21(28)29-12-6-9-24(5)15-7-8-23(4)17(13-10-14(13)19(23)27)16(15)18(26)20-25(24,11-12)30-20/h12-18,20H,6-11H2,1-5H3/t12-,13+,14-,15-,16+,17-,18-,20+,23-,24+,25+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H35Br1O4
Molecular Weight 478.17
AlogP 4.92
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 55.9
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 863329-69-5
NORMAN SUSDAT
PubChem 87167485
CONTENTS