Mrv1572004221603002D 52 57 0 0 1 0 999 V2000 3.0983 -2.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0544 -1.7465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 1.9981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2463 1.1582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.8980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 1.7785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3273 1.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 1.5235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8983 1.2264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 1.7252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 0.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6567 -1.4494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -1.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -2.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 1.2445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 0.1645 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3291 0.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9422 -0.6605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 0.4195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -0.6605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8282 -0.6424 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1713 0.9715 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9422 0.1645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 -0.9154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 0.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6129 -0.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 -0.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 0.5770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3867 0.7166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9817 -1.7000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 -0.2480 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.1645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.0730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 0.4195 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -0.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 1.3616 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 -0.9395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -0.8911 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4729 1.5370 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6722 1.1291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 -0.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 -1.4855 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -1.1945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 0.1645 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 16 1 1 0 0 0 0 16 2 1 0 0 0 0 16 12 1 0 0 0 0 17 3 1 0 0 0 0 17 4 1 0 0 0 0 18 13 1 0 0 0 0 18 15 1 0 0 0 0 19 8 1 0 0 0 0 20 13 2 0 0 0 0 20 19 1 0 0 0 0 21 14 1 0 0 0 0 22 9 2 0 0 0 0 23 14 1 0 0 0 0 23 20 1 0 0 0 0 24 12 1 6 0 0 0 25 10 1 0 0 0 0 26 19 2 0 0 0 0 26 21 1 0 0 0 0 26 22 1 0 0 0 0 27 21 2 0 0 0 0 18 28 1 1 0 0 0 29 24 1 0 0 0 0 31 17 1 1 0 0 0 31 30 1 0 0 0 0 32 25 1 0 0 0 0 33 27 1 0 0 0 0 34 22 1 0 0 0 0 34 27 1 0 0 0 0 35 28 2 0 0 0 0 31 35 1 6 0 0 0 36 5 1 0 0 0 0 36 15 1 0 0 0 0 36 23 1 0 0 0 0 37 11 1 0 0 0 0 37 25 1 0 0 0 0 37 29 1 0 0 0 0 38 24 1 0 0 0 0 38 30 1 0 0 0 0 38 32 1 0 0 0 0 28 39 1 4 0 0 0 40 29 2 0 0 0 0 41 30 2 0 0 0 0 32 42 1 6 0 0 0 43 31 1 0 0 0 0 43 32 1 0 0 0 0 48 44 1 0 0 0 0 48 45 1 0 0 0 0 48 46 2 0 0 0 0 48 47 2 0 0 0 0 18 49 1 6 0 0 0 23 50 1 1 0 0 0 24 51 1 1 0 0 0 25 52 1 1 0 0 0 M END > CHEM016245 > chemdb > CS(O)(=O)=O.[H][C@@]12CCCN1C(=O)[C@]([H])(CC(C)C)N1C(=O)[C@@](O[C@@]21O)(N=C(O)[C@@]1([H])CN(C)[C@]2([H])CC3=C(Br)NC4=CC=CC(=C34)C2=C1)C(C)C > InChI=1S/C32H40BrN5O5.CH4O3S/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;1-5(2,3)4/h6,8-9,13,16-18,23-25,34,42H,7,10-12,14-15H2,1-5H3,(H,35,39);1H3,(H,2,3,4)/t18-,23-,24+,25+,31-,32+;/m1./s1 > NOJMTMIRQRDZMT-GSPXQYRGSA-N > C33H44BrN5O8S > 750.71 > 749.209398 > 7 > 92 > 67.33204318330692 > 1 > 3 > 0 > 0 > (4R,7R)-10-bromo-N-[(1S,2S,4R,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]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidic acid; methanesulfonic acid > 4.14 > 2.52086518549093 > -3.96 > 0 > 7 > 1 > 9.70878134104157 > 4.2454393624740385 > 6.998974218468913 > 121.70000000000002 > 166.03410000000002 > 5 > 0 > 7.15e-02 g/l > bromocriptina; methanesulfonic acid > 0 > Bromocriptine mesylate > 22260-51-1 > (4R,7R)-10-bromo-N-[(1S,2S,4R,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]-6-methyl-6,11-diazatetracyclo[7.6.1.0²,⁷.0¹²,¹⁶]hexadeca-1(16),2,9,12,14-pentaene-4-carboxamide; methanesulfonic acid $$$$