Analyte Name

(2S,3S)-[2-[3-(Acetoxy)-3,4-dihydro-2-(4-methoxyphenyl)-4-oxo-1,5-benzothiazepin-5(2H)-yl]ethyl]methyl-d3-carbamic Acid 1-Chloroethyl Ester

CAS Number

1246812-21-4

Molecular Formula

C24 D3 H24 Cl N2 O6 S

Molecular Weight

510.017

Accurate Mass

509.147

SMILES

[2H]C([2H])([2H])N(CCN1C(=O)[C@H](OC(=O)C)[C@@H](Sc2ccccc12)c3ccc(OC)cc3)C(=O)OC(C)Cl

InChI

InChI=1S/C24H27ClN2O6S/c1-15(25)32-24(30)26(3)13-14-27-19-7-5-6-8-20(19)34-22(21(23(27)29)33-16(2)28)17-9-11-18(31-4)12-10-17/h5-12,15,21-22H,13-14H2,1-4H3/t15?,21-,22+/m1/s1/i3D3

IUPAC

[(2S,3S)-5-[2-[1-chloroethoxycarbonyl(trideuteriomethyl)amino]ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate

Unlabelled CAS Number

1246812-21-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat