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

Analyte Name

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

CAS Number

2089036-71-3

Molecular Formula

C29 H36 N4 O7 S

Molecular Weight

584.684

Accurate Mass

584.23

SMILES

CSC1=NC2(O)C[C@H](O)[C@H](O)CN(CCCC[C@H](NC(=O)OCc3ccccc3)C(=O)OCc4ccccc4)C2=N1

InChI

InChI=1S/C29H36N4O7S/c1-41-27-31-26-29(38,32-27)16-23(34)24(35)17-33(26)15-9-8-14-22(25(36)39-18-20-10-4-2-5-11-20)30-28(37)40-19-21-12-6-3-7-13-21/h2-7,10-13,22-24,34-35,38H,8-9,14-19H2,1H3,(H,30,37)/t22-,23-,24+,29?/m0/s1

IUPAC

benzyl (2S)-6-[(6R,7S)-6,7,8a-trihydroxy-2-methylsulfanyl-5,6,7,8-tetrahydroimidazo[4,5-b]azepin-4-yl]-2-(phenylmethoxycarbonylamino)hexanoate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat