5311398 -OEChem-04242405572D 105109 0 1 0 0 0 0 0999 V2000 6.0422 0.0000 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 8.9751 8.8741 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3251 4.5665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3287 9.4122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1853 3.0632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 7.1188 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3412 6.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 6.6188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7182 7.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8522 6.1188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9861 6.6188 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0761 6.1120 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2480 7.1188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6644 7.9236 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6644 6.3141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 5.0704 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8522 8.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 7.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8682 5.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9702 4.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1493 6.6761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 8.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 4.5207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 6.1481 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0838 7.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 5.0632 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1140 6.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 8.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7480 6.2528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9801 7.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1140 8.6188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9801 8.1188 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 7.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4695 6.1682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3072 9.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 5.3868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4926 8.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 6.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 7.6781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6179 10.5689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3212 3.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7480 4.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 11.3132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 3.0699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8081 5.7736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5915 5.6995 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7223 7.0438 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6342 7.8760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 8.0198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4134 5.7472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2018 6.0049 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0714 4.2204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 8.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4536 8.5938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 8.2015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3756 7.5112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0862 4.4969 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4774 5.1928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5729 4.0736 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3712 4.0767 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5575 7.1427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7594 7.1581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3382 8.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 9.2388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0982 8.6188 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 4.0447 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 4.0478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6615 5.8433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 7.1072 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 7.7320 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 7.1168 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 4.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7155 6.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5126 6.1439 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 8.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6374 8.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 6.6514 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2731 5.8543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1921 6.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5906 7.2265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5126 9.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7155 9.0938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5906 8.0112 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1921 8.7015 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 7.5433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 8.2382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 5.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8625 5.6886 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8680 5.3868 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 8.6383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 8.6476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 6.0980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 8.2631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 7.5775 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1648 10.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0004 11.0568 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1280 4.5208 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0580 3.9838 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4115 11.7273 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5360 11.7747 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 10.8992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 3.6080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9152 2.7619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 2.5317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14 2 1 1 0 0 0 2 35 1 0 0 0 0 26 3 1 6 0 0 0 3 41 1 0 0 0 0 4 35 2 0 0 0 0 5 41 2 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 24 7 1 1 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 45 1 6 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 1 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 46 1 1 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 47 1 6 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 1 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 6 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 6 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 24 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 22 65 1 0 0 0 0 23 26 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 26 1 0 0 0 0 24 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 25 71 1 0 0 0 0 26 72 1 0 0 0 0 27 30 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 31 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 36 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 32 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 32 1 0 0 0 0 31 81 1 0 0 0 0 31 82 1 0 0 0 0 32 83 1 0 0 0 0 32 84 1 0 0 0 0 33 37 1 0 0 0 0 33 85 1 0 0 0 0 33 86 1 0 0 0 0 34 38 1 0 0 0 0 34 87 1 0 0 0 0 34 88 1 0 0 0 0 35 40 1 0 0 0 0 36 42 2 0 0 0 0 36 89 1 0 0 0 0 37 39 1 0 0 0 0 37 90 1 0 0 0 0 37 91 1 0 0 0 0 38 39 1 0 0 0 0 38 92 1 0 0 0 0 38 93 1 0 0 0 0 39 94 1 0 0 0 0 39 95 1 0 0 0 0 40 43 1 0 0 0 0 40 96 1 0 0 0 0 40 97 1 0 0 0 0 41 44 1 0 0 0 0 42 98 1 0 0 0 0 42 99 1 0 0 0 0 43100 1 0 0 0 0 43101 1 0 0 0 0 43102 1 0 0 0 0 44103 1 0 0 0 0 44104 1 0 0 0 0 44105 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 5311398 > 1 > 1030 > 6 > 0 > 9 > AAADcfB/OAAAEAAAAAAAAAAAAAAAAYAAAAA8eMECAAAAAGDAAAAAHgAAAAAADzzhgAYCCAMABACIACDSCACAAAAAAAAIAAEIAAACAAIAgQAHAAAEAACQAAGQ0PIPgAAAAAAAAADQAAaAACAgAKAADAgAAA== > [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-16-(1-allylpiperidin-1-ium-1-yl)-10,13-dimethyl-2-(1-piperidyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;bromide > propanoic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-(1-piperidinyl)-16-(1-prop-2-enyl-1-piperidin-1-iumyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester;bromide > [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;bromide > [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;bromide > [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetyloxy-10,13-dimethyl-2-piperidin-1-yl-16-(1-prop-2-enylpiperidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate;bromide > propionic acid [(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3-acetoxy-16-(1-allylpiperidin-1-ium-1-yl)-10,13-dimethyl-2-piperidino-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] ester;bromide > InChI=1S/C37H61N2O4.BrH/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2;/h6,27-33,35H,1,7-25H2,2-5H3;1H/q+1;/p-1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-;/m0./s1 > LVQTUXZKLGXYIU-GWSNJHLMSA-M > 676.38147 > C37H61BrN2O4 > 677.8 > CCC(=O)OC1C(CC2C1(CCC3C2CCC4C3(CC(C(C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-] > CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)N5CCCCC5)C)C)[N+]6(CCCCC6)CC=C.[Br-] > 55.8 > 676.38147 > 0 > 44 > 10 > 0 > 0 > 0 > 0 > 2 > 1 > 1 5 255 > 10 46 5 11 47 6 12 25 5 13 48 6 16 52 6 14 2 5 26 3 6 24 7 5 8 45 6 9 22 5 $$$$