PREDNISOLONE 21-(3-SODIUM-SULPHOBENZOATE)

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Keyword(s): Human Metabolites
Molecule Category Free-form

Structure

InChI Key RWFZSORKWFPGNE-UHFFFAOYSA-M
Smiles CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)COC(=O)c5cccc(c5)S(=O)(=O)O[Na]
InChI
InChI=1/C28H32O9S.Na/c1-26-10-8-18(29)13-17(26)6-7-20-21-9-11-28(33,27(21,2)14-22(30)24(20)26)23(31)15-37-25(32)16-4-3-5-19(12-16)38(34,35)36;/h3-5,8,10,12-13,20-22,24,30,33H,6-7,9,11,14-15H2,1-2H3,(H,34,35,36);/q;+1/p-1/rC28H31NaO9S/c1-26-10-8-18(30)13-17(26)6-7-20-21-9-11-28(34,27(21,2)14-22(31)24(20)26)23(32)15-37-25(33)16-4-3-5-19(12-16)39(35,36)38-29/h3-5,8,10,12-13,20-22,24,31,34H,6-7,9,11,14-15H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H31NaO9S
Molecular Weight 566.16
AlogP 2.21
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 144.27
Heavy Atoms 39.0

Cross References

Resources Reference
CAS NUMBER 630-67-1
NORMAN SUSDAT
CONTENTS