6-DIAZO-5,6-DIHYDRO-N-[[1,2,3,4,4A,9,10,10A-OCTAHYDRO-7-ISOPROPYL-1,4A-DIMETHYLPHENANTHRYL]METHYL]-5-OXONAPHTHALENE-1-SULPHONAMIDE

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

Structure

InChI Key QKYSHRXOJAJMEN-UHFFFAOYSA-N
Smiles CC(C)c1ccc2c(CCC3C(C)(CCCC23C)CN[S](=O)(=O)c4cccc5C(=O)C(C=Cc45)=[N+]=[N-])c1
InChI
InChI=1S/C30H36N3O3S/c1-19(2)20-9-12-24-21(17-20)10-14-27-29(3,15-6-16-30(24,27)4)18-32-37(35,36)26-8-5-7-23-22(26)11-13-25(33-31)28(23)34/h5,7-9,11-13,17,19,27,31-32H,6,10,14-16,18H2,1-4H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C30H36N3O3S1
Molecular Weight 518.25
AlogP 5.69
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 101.19
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 31701-23-2
NORMAN SUSDAT
CONTENTS