Analyte Name

(2'S)-2-Bromo-Alpha-ergocryptine

CAS Number

82773-21-5

Molecular Formula

C32H40BrN5O5

Molecular Weight

654.59

SMILES

CN1[C@](C2=C[C@@]([H])(C(N[C@](O[C@]3(O)N4[C@](CC(C)C)([H])C(N5[C@@]3([H])CCC5)=O)(C(C)C)C4=O)=O)C1)([H])CC6=C(Br)NC7=C6C2=CC=C7

InChI

InChI=1S/C32H40BrN5O5/c1-16(2)12-24-29(40)37-11-7-10-25(37)32(42)38(24)30(41)31(43-32,17(3)4)35-28(39)18-13-20-19-8-6-9-22-26(19)21(27(33)34-22)14-23(20)36(5)15-18/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39)/t18-,23-,24+,25+,31+,32+/m1/s1

IUPAC

(6aR,9R)-5-bromo-N-[(1S,2S,4S,7S)-2-hydroxy-7-(2-methylpropyl)-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Country of Origin

CANADA

Product Format

Neat