(alphaS,​6R,​7S)​-6,​7,​8,​8a-​Tetrahydro-​6,​7-​dihydroxy-​2-​(methylthio)​-​alpha-​[[(phenylmethoxy)​carbonyl]​amino]​-imidazo[4,​5-​b]​azepine-​4(5H)​-​hexanoic Acid Phenylmethyl Ester Hydrochloride

Analyte Name

(alphaS,6R,7S)-6,7,8,8a-Tetrahydro-6,7-dihydroxy-2-(methylthio)-alpha-(((phenylmethoxy)carbonyl)amino)-imidazo(4,5-b)azepine-4(5H)-hexanoic Acid Phenylmethyl Ester Hydrochloride

Molecular Formula

C29H36N4O6S . HCl

Molecular Weight

605.14

Accurate Mass

604.22

SMILES

O[C@@H]1CN(CCCC[C@H](NC(OCC2=CC=CC=C2)=O)C(OCC3=CC=CC=C3)=O)C4=NC(SC)=NC4C[C@@H]1O.Cl

InChI

InChI=1S/C29H36N4O6S.ClH/c1-40-28-30-23-16-24(34)25(35)17-33(26(23)32-28)15-9-8-14-22(27(36)38-18-20-10-4-2-5-11-20)31-29(37)39-19-21-12-6-3-7-13-21;/h2-7,10-13,22-25,34-35H,8-9,14-19H2,1H3,(H,31,37);1H/t22-,23?,24-,25+;/m0./s1

IUPAC

benzyl (2S)-2-(((benzyloxy)carbonyl)amino)-6-((6R,7S)-6,7-dihydroxy-2-(methylthio)-6,7,8,8a-tetrahydroimidazo[4,5-b]azepin-4(5H)-yl)hexanoate hydrochloride

Alternate CAS Number

8aS: 1820794-47-5; 8aR: 1820794-45-3;

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat