Analyte Name

Trabectedine Impurity B

CAS Number

631920-73-5

Molecular Formula

C39 H43 N3 O12 S

Molecular Weight

777.837

Accurate Mass

777.257

SMILES

COc1cc2c(CCN[C@]23CS(=O)[C@H]4[C@H]5[C@@H]6N(C)[C@@H](Cc7cc(C)c(OC)c(O)c67)[C@H](O)N5[C@@H](COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O

InChI

InChI=1S/C39H43N3O12S/c1-16-9-20-10-22-37(46)42-23-13-51-38(47)39(21-12-25(49-5)24(44)11-19(21)7-8-40-39)14-55(48)36(30(42)29(41(22)4)26(20)31(45)32(16)50-6)28-27(23)35-34(52-15-53-35)17(2)33(28)54-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3/t22-,23-,29+,30+,36+,37-,39+,55?/m0/s1

IUPAC

[(1R,2R,3R,11S,12S,14R,26R)-5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-24,27-dioxospiro[17,19,28-trioxa-24?4-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15(23),16(20),21-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl] acetate

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat