3'H-CYCLOPROP[15,16]ANDROSTA-6,15-DIEN-17-ONE, 3-(2,2-DIMETHYL-1-OXOPROPOXY)-15,16-DIHYDRO-5-HYDROXY-, (3ß,5ß,15A,16A)-

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

Structure

InChI Key FFDPCMQAAUBAQI-BDIDVDKGSA-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]3C=C[C@]2(O)C1
InChI
InChI=1S/C25H36O4/c1-22(2,3)21(27)29-14-6-10-24(5)18-8-9-23(4)19(16-12-17(16)20(23)26)15(18)7-11-25(24,28)13-14/h7,11,14-19,28H,6,8-10,12-13H2,1-5H3/t14-,15+,16+,17-,18-,19+,23-,24+,25-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H36O4
Molecular Weight 400.26
AlogP 4.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 63.6
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 82543-14-4
NORMAN SUSDAT
PubChem 13075972
ChemSpider 28941455.0
CONTENTS