SODIUM [2S-[2A,5A,6ß(S*)]]-6-(2,2-DIMETHYL-5-OXO-4-PHENYLIMIDAZOLIDIN-1-YL)-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLATE

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

Structure

InChI Key JGCRRHYEUGXAOJ-UHFFFAOYSA-M
Smiles CC1(C)SC2C(N3C(=O)C(NC3(C)C)c4ccccc4)C(=O)N2C1C(=O)O[Na]
InChI
InChI=1/C19H23N3O4S.Na/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H23N3O4S.Na
Molecular Weight 411.12
AlogP -2.92
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 92.78
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 54450-67-8
NORMAN SUSDAT
CONTENTS