METHYLPREDNISOLONE 21-(8-(METHYL-(2-SULFOETHYL)AMINO)-1,8-DIOXOOCTANOATE)

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

Structure

InChI Key PSCNNGGPKIBAHB-WFVOKNHCSA-N
Smiles [Na+].C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CC[S]([O-])(=O)=O)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]4(C)C=CC(=O)C=C14
InChI
InChI=1S/C33H49NO10S/c1-21-17-23-24-12-14-33(40,32(24,3)19-26(36)30(23)31(2)13-11-22(35)18-25(21)31)27(37)20-44-29(39)10-8-6-5-7-9-28(38)34(4)15-16-45(41,42)43/h11,13,18,21,23-24,26,30,36,40H,5-10,12,14-17,19-20H2,1-4H3,(H,41,42,43)/t21-,23-,24-,26-,30+,31-,32-,33-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H49N1O10S1
Molecular Weight 651.31
AlogP 3.04
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 13.0
Polar Surface Area 175.58
Heavy Atoms 45.0

Cross References

Resources Reference
CAS NUMBER 90350-40-6
NORMAN SUSDAT
CONTENTS