17-N-(2-Dimethylaminoethylamino)-17-demethoxy Geldanamycin-d6

Analyte Name

17-N-(2-Dimethylaminoethylamino)-17-demethoxy Geldanamycin-d6

Molecular Formula

C32 D6 H42 N4 O8

Molecular Weight

622.783

Accurate Mass

622.385

SMILES

[2H]C([2H])([2H])N(CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)\C=C(/C)\[C@H](OC(=O)N)[C@@H](OC)\C=C/C=C(\C)/C(=O)NC(=CC1=O)C2=O)C([2H])([2H])[2H]

InChI

InChI=1S/C32H48N4O8/c1-18-14-22-27(34-12-13-36(5)6)24(37)17-23(29(22)39)35-31(40)19(2)10-9-11-25(42-7)30(44-32(33)41)21(4)16-20(3)28(38)26(15-18)43-8/h9-11,16-18,20,25-26,28,30,34,38H,12-15H2,1-8H3,(H2,33,41)(H,35,40)/b11-9-,19-10+,21-16+/t18-,20+,25+,26+,28-,30+/m1/s1/i5D3,6D3

IUPAC

[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-[2-[bis(trideuteriomethyl)amino]ethylamino]-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat