3-OXO-4-AZAANDROST-5-ENE-17ß-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70893628

Structure

InChI Key WNUUCDPRBZUXGL-UUBMZHIOSA-N
Smiles O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)O)C)N1)C
InChI
InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h6,11-14H,3-5,7-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,18-,19+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H27NO3
Molecular Weight 317.2
AlogP 4.17
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 69.89
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 103335-54-2
NORMAN SUSDAT
PubChem 475447
CONTENTS