(3S,4aS,8aS)-2-[(2R,3R)-3-[(3-Acetoxy-2-methylbenzoyl)amino]-4-phenythiobutyl]-decahydro-N-(2-hydroxy-1,1-dimethylethyl)-3-isoquinolinecarboxamide

Analyte Name

(3S,4aS,8aS)-2-[(2R,3R)-3-[(3-Acetoxy-2-methylbenzoyl)amino]-4-phenythiobutyl]-decahydro-N-(2-hydroxy-1,1-dimethylethyl)-3-isoquinolinecarboxamide

CAS Number

1217807-30-1

Molecular Formula

C34 H47 N3 O6 S

Molecular Weight

625.818

Accurate Mass

625.319

SMILES

CC(=O)Oc1cccc(C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)CO)c1C

InChI

InChI=1S/C34H47N3O6S/c1-22-27(15-10-16-31(22)43-23(2)39)32(41)35-28(20-44-26-13-6-5-7-14-26)30(40)19-37-18-25-12-9-8-11-24(25)17-29(37)33(42)36-34(3,4)21-38/h5-7,10,13-16,24-25,28-30,38,40H,8-9,11-12,17-21H2,1-4H3,(H,35,41)(H,36,42)/t24-,25+,28-,29-,30+/m0/s1

IUPAC

[3-[[(2R,3R)-4-[(3S,4aS,8aS)-3-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylsulfanylbutan-2-yl]carbamoyl]-2-methylphenyl] acetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat