Analyte Name

N-((((1-Oxooctadecyl)oxy)ethoxy)carbonyl) Ertapenem

CAS Number

1443639-50-6

Molecular Formula

C43H63N3O11S

Molecular Weight

830.05

Accurate Mass

829.42

SMILES

O=C1[C@@]([C@H](O)C)([H])[C@]2([H])N1C(C(O)=O)=C(S[C@@H]3CN(C(OC(C)OC(CCCCCCCCCCCCCCCCC)=O)=O)[C@H](C(NC4=CC(C(O)=O)=CC=C4)=O)C3)[C@@H]2C

InChI

InChI=1S/C43H63N3O11S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-34(48)56-29(4)57-43(55)45-26-32(25-33(45)39(49)44-31-22-20-21-30(24-31)41(51)52)58-38-27(2)36-35(28(3)47)40(50)46(36)37(38)42(53)54/h20-22,24,27-29,32-33,35-36,47H,5-19,23,25-26H2,1-4H3,(H,44,49)(H,51,52)(H,53,54)/t27-,28-,29?,32+,33+,35-,36-/m1/s1

IUPAC

(4R,5S,6S)-3-(((3S,5S)-5-((3-Carboxyphenyl)carbamoyl)-1-((1-(stearoyloxy)ethoxy)carbonyl)pyrrolidin-3-yl)thio)-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-Carboxylic Acid

Country of Origin

CANADA

Product Format

Neat