DEXAMETHASONE 21-(SODIUM 3-SULPHOBENZOATE)

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

Structure

InChI Key JWYVVXVZBRXMRN-UHFFFAOYSA-M
Smiles CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)O[Na]
InChI
InChI=1/C28H31FO9S.Na/c1-25-10-8-18(30)13-17(25)6-7-21-20-9-11-27(34,26(20,2)14-22(31)28(21,25)29)23(32)15-38-24(33)16-4-3-5-19(12-16)39(35,36)37;/h3-5,8,10,12-13,20-22,31,34H,6-7,9,11,14-15H2,1-2H3,(H,35,36,37);/q;+1/p-1/rC28H30FNaO9S/c1-25-10-8-18(31)13-17(25)6-7-21-20-9-11-27(35,26(20,2)14-22(32)28(21,25)29)23(33)15-38-24(34)16-4-3-5-19(12-16)40(36,37)39-30/h3-5,8,10,12-13,20-22,32,35H,6-7,9,11,14-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H30FNaO9S
Molecular Weight 584.15
AlogP 2.3
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 144.27
Heavy Atoms 40.0

Cross References

Resources Reference
CAS NUMBER 16978-57-7
NORMAN SUSDAT
CONTENTS